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Analogs

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Popular Name: (2S)-N1-methyl-2-phenyl-N1-[[(2S)-tetrahydropyran-2-yl]methyl]propane-1,2-diamine (2S)-N1-methyl-2-phenyl-N1-[[(2S…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.66 5.2 -39.65 3 3 1 40 263.405 5 ↓
Hi High (pH 8-9.5) 2.66 5.81 -2.63 2 3 0 38 262.397 5 ↓
Lo Low (pH 4.5-6) 2.66 7.57 -32 3 3 1 40 263.405 5 ↓

Analogs

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Popular Name: (2R)-N1-methyl-2-phenyl-N1-[[(2S)-tetrahydropyran-2-yl]methyl]propane-1,2-diamine (2R)-N1-methyl-2-phenyl-N1-[[(2S…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.66 4.88 -35.61 3 3 1 40 263.405 5 ↓
Hi High (pH 8-9.5) 2.66 4.6 -2.13 2 3 0 38 262.397 5 ↓
Lo Low (pH 4.5-6) 2.66 6.54 -32.82 3 3 1 40 263.405 5 ↓

Analogs

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Popular Name: (2S)-2-phenyl-N1-[[(2S)-tetrahydropyran-2-yl]methyl]propane-1,2-diamine (2S)-2-phenyl-N1-[[(2S)-tetrahyd…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.07 5 -40.18 4 3 1 52 249.378 5 ↓
Hi High (pH 8-9.5) 2.07 4 -41.6 4 3 1 49 249.378 5 ↓
Hi High (pH 8-9.5) 2.07 3.77 -3.05 3 3 0 47 248.37 5 ↓

Analogs

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Popular Name: (2R)-2-phenyl-N1-[[(2S)-tetrahydropyran-2-yl]methyl]propane-1,2-diamine (2R)-2-phenyl-N1-[[(2S)-tetrahyd…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.07 4.89 -36.71 4 3 1 52 249.378 5 ↓
Hi High (pH 8-9.5) 2.07 3.96 -37.21 4 3 1 49 249.378 5 ↓
Hi High (pH 8-9.5) 2.07 3.4 -3.44 3 3 0 47 248.37 5 ↓

Analogs

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Popular Name: (2S)-2-phenyl-N1-[[(2R)-tetrahydropyran-2-yl]methyl]propane-1,2-diamine (2S)-2-phenyl-N1-[[(2R)-tetrahyd…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.07 5.02 -40.35 4 3 1 52 249.378 5 ↓
Hi High (pH 8-9.5) 2.07 4.1 -38.51 4 3 1 49 249.378 5 ↓
Hi High (pH 8-9.5) 2.07 3.88 -2.23 3 3 0 47 248.37 5 ↓

Analogs

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Popular Name: (2R)-2-phenyl-N1-[[(2R)-tetrahydropyran-2-yl]methyl]propane-1,2-diamine (2R)-2-phenyl-N1-[[(2R)-tetrahyd…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.07 4.93 -35.91 4 3 1 52 249.378 5 ↓
Hi High (pH 8-9.5) 2.07 4.07 -37.69 4 3 1 49 249.378 5 ↓
Hi High (pH 8-9.5) 2.07 3.51 -2.53 3 3 0 47 248.37 5 ↓

Analogs

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Popular Name: 2-[2-[methyl-[[(2S)-tetrahydropyran-2-yl]methyl]amino]ethyl]aniline 2-[2-[methyl-[[(2S)-tetrahydropy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.46 7.05 -36.29 3 3 1 40 249.378 5 ↓
Hi High (pH 8-9.5) 2.46 4.72 -3.75 2 3 0 38 248.37 5 ↓

Analogs

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Popular Name: 2-[2-[methyl-[[(2R)-tetrahydropyran-2-yl]methyl]amino]ethyl]aniline 2-[2-[methyl-[[(2R)-tetrahydropy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.46 7.1 -36.29 3 3 1 40 249.378 5 ↓
Hi High (pH 8-9.5) 2.46 4.71 -3.82 2 3 0 38 248.37 5 ↓

Analogs

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Popular Name: 2-(4-fluorophenyl)-N-methyl-N-[[(2S)-tetrahydropyran-2-yl]methyl]ethanamine 2-(4-fluorophenyl)-N-methyl-N-[[…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.19 9.14 -39.96 1 2 1 14 252.353 5 ↓
Hi High (pH 8-9.5) 3.19 6.82 -3.65 0 2 0 12 251.345 5 ↓

Analogs

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Popular Name: 2-(4-fluorophenyl)-N-methyl-N-[[(2R)-tetrahydropyran-2-yl]methyl]ethanamine 2-(4-fluorophenyl)-N-methyl-N-[[…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.19 9.18 -39.92 1 2 1 14 252.353 5 ↓
Hi High (pH 8-9.5) 3.19 6.81 -3.76 0 2 0 12 251.345 5 ↓

Analogs

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Popular Name: (1R)-1-[4-(aminomethyl)phenyl]-2-[methyl-[[(2S)-tetrahydropyran-2-yl]methyl]amino]ethanol (1R)-1-[4-(aminomethyl)phenyl]-2…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.22 4.1 -88.62 5 4 2 62 280.412 6 ↓
Hi High (pH 8-9.5) 1.22 1.64 -46.73 4 4 1 60 279.404 6 ↓

Analogs

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Popular Name: (1R)-1-[4-(aminomethyl)phenyl]-2-[methyl-[[(2R)-tetrahydropyran-2-yl]methyl]amino]ethanol (1R)-1-[4-(aminomethyl)phenyl]-2…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.22 4.14 -88.41 5 4 2 62 280.412 6 ↓
Hi High (pH 8-9.5) 1.22 1.66 -47.31 4 4 1 60 279.404 6 ↓

Analogs

42463441
42463441
42463442
42463442

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Popular Name: (2R)-N'-methyl-2-phenyl-N'-[[(2S)-tetrahydropyran-2-yl]methyl]propane-1,3-diamine (2R)-N'-methyl-2-phenyl-N'-[[(2S…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.09 4.65 -44.09 3 3 1 40 263.405 6 ↓
Hi High (pH 8-9.5) 2.09 6.46 -33.36 3 3 1 40 263.405 6 ↓

Analogs

42463441
42463441
42463442
42463442

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Popular Name: (2R)-N'-methyl-2-phenyl-N'-[[(2R)-tetrahydropyran-2-yl]methyl]propane-1,3-diamine (2R)-N'-methyl-2-phenyl-N'-[[(2R…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.09 4.93 -39.29 3 3 1 40 263.405 6 ↓
Hi High (pH 8-9.5) 2.09 6.56 -34.28 3 3 1 40 263.405 6 ↓

Analogs

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Popular Name: (1S,2R)-1-(4-ethylphenyl)-N2-methyl-N2-[[(2S)-tetrahydropyran-2-yl]methyl]propane-1,2-diamine (1S,2R)-1-(4-ethylphenyl)-N2-met…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.58 6.81 -39.71 3 3 1 40 291.459 6 ↓
Hi High (pH 8-9.5) 1.58 6.38 -2.17 2 3 0 38 290.451 6 ↓
Mid Mid (pH 6-8) 1.58 8.43 -115.32 4 3 2 41 292.467 6 ↓

Analogs

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Popular Name: (1R,2R)-1-(4-ethylphenyl)-N2-methyl-N2-[[(2S)-tetrahydropyran-2-yl]methyl]propane-1,2-diamine (1R,2R)-1-(4-ethylphenyl)-N2-met…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.58 6.21 -38.22 3 3 1 40 291.459 6 ↓
Hi High (pH 8-9.5) 1.58 5.47 -2.85 2 3 0 38 290.451 6 ↓
Mid Mid (pH 6-8) 1.58 8.16 -115.68 4 3 2 41 292.467 6 ↓

Analogs

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Popular Name: (1S,2S)-1-(4-ethylphenyl)-N2-methyl-N2-[[(2S)-tetrahydropyran-2-yl]methyl]propane-1,2-diamine (1S,2S)-1-(4-ethylphenyl)-N2-met…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.58 6.31 -36.37 3 3 1 40 291.459 6 ↓
Hi High (pH 8-9.5) 1.58 5.9 -2.19 2 3 0 38 290.451 6 ↓
Mid Mid (pH 6-8) 1.58 8.09 -116.85 4 3 2 41 292.467 6 ↓

Analogs

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Popular Name: (1R,2S)-1-(4-ethylphenyl)-N2-methyl-N2-[[(2S)-tetrahydropyran-2-yl]methyl]propane-1,2-diamine (1R,2S)-1-(4-ethylphenyl)-N2-met…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.58 6.17 -45.35 3 3 1 40 291.459 6 ↓
Hi High (pH 8-9.5) 1.58 5.89 -2.62 2 3 0 38 290.451 6 ↓
Mid Mid (pH 6-8) 1.58 8.12 -114.79 4 3 2 41 292.467 6 ↓

Analogs

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Popular Name: (1S)-N'-methyl-1-(p-tolyl)-N'-[[(2S)-tetrahydropyran-2-yl]methyl]ethane-1,2-diamine (1S)-N'-methyl-1-(p-tolyl)-N'-[[…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.78 5.39 -38.68 3 3 1 40 263.405 5 ↓
Hi High (pH 8-9.5) 0.78 4.61 -3.14 2 3 0 38 262.397 5 ↓
Mid Mid (pH 6-8) 0.79 7.35 -124.18 4 3 2 41 264.413 5 ↓

Analogs

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Popular Name: (1R)-N'-methyl-1-(p-tolyl)-N'-[[(2S)-tetrahydropyran-2-yl]methyl]ethane-1,2-diamine (1R)-N'-methyl-1-(p-tolyl)-N'-[[…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.78 5.32 -38.13 3 3 1 40 263.405 5 ↓
Hi High (pH 8-9.5) 0.78 4.89 -2.77 2 3 0 38 262.397 5 ↓
Mid Mid (pH 6-8) 0.79 7.35 -124.34 4 3 2 41 264.413 5 ↓

Analogs

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Popular Name: (1R,2S)-N2-methyl-1-phenyl-N2-[[(2S)-tetrahydropyran-2-yl]methyl]propane-1,2-diamine (1R,2S)-N2-methyl-1-phenyl-N2-[[…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.67 4.72 -45.42 3 3 1 40 263.405 5 ↓
Hi High (pH 8-9.5) 0.67 4.45 -2.78 2 3 0 38 262.397 5 ↓
Mid Mid (pH 6-8) 0.67 6.68 -113.75 4 3 2 41 264.413 5 ↓

Analogs

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Popular Name: (1R,2R)-N2-methyl-1-phenyl-N2-[[(2S)-tetrahydropyran-2-yl]methyl]propane-1,2-diamine (1R,2R)-N2-methyl-1-phenyl-N2-[[…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.67 4.78 -38.12 3 3 1 40 263.405 5 ↓
Hi High (pH 8-9.5) 0.67 4.02 -3.01 2 3 0 38 262.397 5 ↓
Mid Mid (pH 6-8) 0.67 6.71 -114.88 4 3 2 41 264.413 5 ↓

Analogs

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Popular Name: (1S,2S)-N2-methyl-1-phenyl-N2-[[(2S)-tetrahydropyran-2-yl]methyl]propane-1,2-diamine (1S,2S)-N2-methyl-1-phenyl-N2-[[…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.67 4.86 -36.3 3 3 1 40 263.405 5 ↓
Hi High (pH 8-9.5) 0.67 4.46 -2.33 2 3 0 38 262.397 5 ↓
Mid Mid (pH 6-8) 0.67 6.63 -116.07 4 3 2 41 264.413 5 ↓

Analogs

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Popular Name: (1S,2R)-N2-methyl-1-phenyl-N2-[[(2S)-tetrahydropyran-2-yl]methyl]propane-1,2-diamine (1S,2R)-N2-methyl-1-phenyl-N2-[[…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.67 5.23 -39.83 3 3 1 40 263.405 5 ↓
Hi High (pH 8-9.5) 0.67 4.8 -2.53 2 3 0 38 262.397 5 ↓
Mid Mid (pH 6-8) 0.67 6.99 -114.7 4 3 2 41 264.413 5 ↓

Analogs

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Popular Name: (1R)-1-(2-methoxyphenyl)-N'-methyl-N'-[[(2S)-tetrahydropyran-2-yl]methyl]ethane-1,2-diamine (1R)-1-(2-methoxyphenyl)-N'-meth…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.34 4.02 -37.16 3 4 1 49 279.404 6 ↓
Hi High (pH 8-9.5) 0.34 3.61 -3.93 2 4 0 48 278.396 6 ↓
Mid Mid (pH 6-8) 0.35 6.06 -118.96 4 4 2 51 280.412 6 ↓

Analogs

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Popular Name: (1R)-1-(2-methoxyphenyl)-N'-methyl-N'-[[(2R)-tetrahydropyran-2-yl]methyl]ethane-1,2-diamine (1R)-1-(2-methoxyphenyl)-N'-meth…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.34 4.03 -37.84 3 4 1 49 279.404 6 ↓
Hi High (pH 8-9.5) 0.34 3.63 -3.84 2 4 0 48 278.396 6 ↓
Mid Mid (pH 6-8) 0.35 6.12 -117.95 4 4 2 51 280.412 6 ↓

Analogs

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Popular Name: (1R)-1-(4-methoxyphenyl)-N'-methyl-N'-[[(2S)-tetrahydropyran-2-yl]methyl]ethane-1,2-diamine (1R)-1-(4-methoxyphenyl)-N'-meth…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.39 3.92 -40.89 3 4 1 49 279.404 6 ↓
Hi High (pH 8-9.5) 0.39 3.49 -4.09 2 4 0 48 278.396 6 ↓
Mid Mid (pH 6-8) 0.39 5.96 -127.9 4 4 2 51 280.412 6 ↓

Analogs

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Popular Name: (1R)-1-(4-methoxyphenyl)-N'-methyl-N'-[[(2R)-tetrahydropyran-2-yl]methyl]ethane-1,2-diamine (1R)-1-(4-methoxyphenyl)-N'-meth…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.39 3.95 -41.6 3 4 1 49 279.404 6 ↓
Hi High (pH 8-9.5) 0.39 3.52 -3.97 2 4 0 48 278.396 6 ↓
Mid Mid (pH 6-8) 0.39 6.02 -126.93 4 4 2 51 280.412 6 ↓

Analogs

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Popular Name: (1R)-1-(3-methoxyphenyl)-N'-methyl-N'-[[(2S)-tetrahydropyran-2-yl]methyl]ethane-1,2-diamine (1R)-1-(3-methoxyphenyl)-N'-meth…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.37 4.31 -43.87 3 4 1 49 279.404 6 ↓
Hi High (pH 8-9.5) 0.37 3.89 -3.89 2 4 0 48 278.396 6 ↓
Mid Mid (pH 6-8) 0.37 6.29 -131.55 4 4 2 51 280.412 6 ↓

Analogs

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Popular Name: (1R)-1-(3-methoxyphenyl)-N'-methyl-N'-[[(2R)-tetrahydropyran-2-yl]methyl]ethane-1,2-diamine (1R)-1-(3-methoxyphenyl)-N'-meth…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.37 3.89 -38.97 3 4 1 49 279.404 6 ↓
Hi High (pH 8-9.5) 0.37 3.49 -3.99 2 4 0 48 278.396 6 ↓
Mid Mid (pH 6-8) 0.37 5.94 -124.11 4 4 2 51 280.412 6 ↓

Analogs

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Popular Name: (1R,2S)-N2,3-dimethyl-1-phenyl-N2-[[(2S)-tetrahydropyran-2-yl]methyl]butane-1,2-diamine (1R,2S)-N2,3-dimethyl-1-phenyl-N…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.45 6.67 -43.97 3 3 1 40 291.459 6 ↓
Hi High (pH 8-9.5) 1.45 6 -2.1 2 3 0 38 290.451 6 ↓
Mid Mid (pH 6-8) 1.45 8.12 -107.71 4 3 2 41 292.467 6 ↓

Analogs

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Popular Name: (1R,2R)-N2,3-dimethyl-1-phenyl-N2-[[(2S)-tetrahydropyran-2-yl]methyl]butane-1,2-diamine (1R,2R)-N2,3-dimethyl-1-phenyl-N…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.45 6.61 -42.57 3 3 1 40 291.459 6 ↓
Hi High (pH 8-9.5) 1.45 6.27 -2.45 2 3 0 38 290.451 6 ↓
Mid Mid (pH 6-8) 1.45 7.91 -113.33 4 3 2 41 292.467 6 ↓

Analogs

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Popular Name: (1S,2S)-N2,3-dimethyl-1-phenyl-N2-[[(2S)-tetrahydropyran-2-yl]methyl]butane-1,2-diamine (1S,2S)-N2,3-dimethyl-1-phenyl-N…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.45 5.98 -40.08 3 3 1 40 291.459 6 ↓
Hi High (pH 8-9.5) 1.45 5.23 -1.78 2 3 0 38 290.451 6 ↓
Mid Mid (pH 6-8) 1.45 8.1 -126.65 4 3 2 41 292.467 6 ↓

Analogs

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Popular Name: (1S,2R)-N2,3-dimethyl-1-phenyl-N2-[[(2S)-tetrahydropyran-2-yl]methyl]butane-1,2-diamine (1S,2R)-N2,3-dimethyl-1-phenyl-N…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.45 6.26 -42.46 3 3 1 40 291.459 6 ↓
Hi High (pH 8-9.5) 1.45 5.25 -2.58 2 3 0 38 290.451 6 ↓
Mid Mid (pH 6-8) 1.45 7.39 -110.02 4 3 2 41 292.467 6 ↓

Analogs

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Popular Name: (1S)-1-(4-ethoxyphenyl)-N'-methyl-N'-[[(2S)-tetrahydropyran-2-yl]methyl]ethane-1,2-diamine (1S)-1-(4-ethoxyphenyl)-N'-methy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.77 4.93 -39.47 3 4 1 49 293.431 7 ↓
Hi High (pH 8-9.5) 0.77 4.13 -4.5 2 4 0 48 292.423 7 ↓
Mid Mid (pH 6-8) 0.77 6.86 -126.43 4 4 2 51 294.439 7 ↓

Analogs

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Popular Name: (1R)-1-(4-ethoxyphenyl)-N'-methyl-N'-[[(2S)-tetrahydropyran-2-yl]methyl]ethane-1,2-diamine (1R)-1-(4-ethoxyphenyl)-N'-methy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.77 4.87 -40.72 3 4 1 49 293.431 7 ↓
Hi High (pH 8-9.5) 0.77 4.44 -3.97 2 4 0 48 292.423 7 ↓
Mid Mid (pH 6-8) 0.77 6.89 -128 4 4 2 51 294.439 7 ↓

Analogs

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Popular Name: (1S)-N'-methyl-1-(o-tolyl)-N'-[[(2S)-tetrahydropyran-2-yl]methyl]ethane-1,2-diamine (1S)-N'-methyl-1-(o-tolyl)-N'-[[…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.74 5.2 -38.74 3 3 1 40 263.405 5 ↓
Hi High (pH 8-9.5) 0.74 4.42 -3.27 2 3 0 38 262.397 5 ↓
Mid Mid (pH 6-8) 0.74 7.16 -124.99 4 3 2 41 264.413 5 ↓

Analogs

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Popular Name: (1R)-N'-methyl-1-(o-tolyl)-N'-[[(2S)-tetrahydropyran-2-yl]methyl]ethane-1,2-diamine (1R)-N'-methyl-1-(o-tolyl)-N'-[[…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.74 5.15 -38.52 3 3 1 40 263.405 5 ↓
Hi High (pH 8-9.5) 0.74 4.74 -2.86 2 3 0 38 262.397 5 ↓
Mid Mid (pH 6-8) 0.74 7.19 -125.38 4 3 2 41 264.413 5 ↓

Analogs

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Popular Name: (1S)-1-(2,4-dimethylphenyl)-N'-methyl-N'-[[(2S)-tetrahydropyran-2-yl]methyl]ethane-1,2-diamine (1S)-1-(2,4-dimethylphenyl)-N'-m…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.16 5.65 -37.27 3 3 1 40 277.432 5 ↓
Hi High (pH 8-9.5) 1.16 5.32 -2.78 2 3 0 38 276.424 5 ↓
Mid Mid (pH 6-8) 1.16 7.75 -123.96 4 3 2 41 278.44 5 ↓

Analogs

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Popular Name: (1R)-1-(2,4-dimethylphenyl)-N'-methyl-N'-[[(2S)-tetrahydropyran-2-yl]methyl]ethane-1,2-diamine (1R)-1-(2,4-dimethylphenyl)-N'-m…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.16 6.14 -42.59 3 3 1 40 277.432 5 ↓
Hi High (pH 8-9.5) 1.16 5.5 -2.87 2 3 0 38 276.424 5 ↓
Mid Mid (pH 6-8) 1.16 8.16 -131.08 4 3 2 41 278.44 5 ↓

Analogs

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Popular Name: (1S)-N'-methyl-N'-[[(2S)-tetrahydropyran-2-yl]methyl]-1-(2,4,6-trimethylphenyl)ethane-1,2-diamine (1S)-N'-methyl-N'-[[(2S)-tetrahy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.54 6.53 -35.86 3 3 1 40 291.459 5 ↓
Hi High (pH 8-9.5) 1.54 5.89 -3.15 2 3 0 38 290.451 5 ↓
Mid Mid (pH 6-8) 1.54 8.44 -120.61 4 3 2 41 292.467 5 ↓

Analogs

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Popular Name: (1R)-N'-methyl-N'-[[(2S)-tetrahydropyran-2-yl]methyl]-1-(2,4,6-trimethylphenyl)ethane-1,2-diamine (1R)-N'-methyl-N'-[[(2S)-tetrahy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.54 6.39 -43.4 3 3 1 40 291.459 5 ↓
Hi High (pH 8-9.5) 1.54 6.08 -3.5 2 3 0 38 290.451 5 ↓
Mid Mid (pH 6-8) 1.54 8.29 -116.2 4 3 2 41 292.467 5 ↓

Analogs

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Popular Name: (1S)-1-(2,5-dimethylphenyl)-N'-methyl-N'-[[(2S)-tetrahydropyran-2-yl]methyl]ethane-1,2-diamine (1S)-1-(2,5-dimethylphenyl)-N'-m…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.16 5.93 -38.94 3 3 1 40 277.432 5 ↓
Hi High (pH 8-9.5) 1.16 5.51 -2.71 2 3 0 38 276.424 5 ↓
Mid Mid (pH 6-8) 1.16 7.89 -125.73 4 3 2 41 278.44 5 ↓

Analogs

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Popular Name: (1R)-1-(2,5-dimethylphenyl)-N'-methyl-N'-[[(2S)-tetrahydropyran-2-yl]methyl]ethane-1,2-diamine (1R)-1-(2,5-dimethylphenyl)-N'-m…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.16 5.78 -38.42 3 3 1 40 277.432 5 ↓
Hi High (pH 8-9.5) 1.16 5.01 -3.46 2 3 0 38 276.424 5 ↓
Mid Mid (pH 6-8) 1.16 7.82 -126.19 4 3 2 41 278.44 5 ↓

Analogs

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Popular Name: (1S,2R)-N2-methyl-1-(p-tolyl)-N2-[[(2S)-tetrahydropyran-2-yl]methyl]propane-1,2-diamine (1S,2R)-N2-methyl-1-(p-tolyl)-N2…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.12 6.04 -39.64 3 3 1 40 277.432 5 ↓
Hi High (pH 8-9.5) 1.12 5.62 -2.43 2 3 0 38 276.424 5 ↓
Mid Mid (pH 6-8) 1.12 7.66 -114.85 4 3 2 41 278.44 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-N2-methyl-1-(p-tolyl)-N2-[[(2S)-tetrahydropyran-2-yl]methyl]propane-1,2-diamine (1R,2R)-N2-methyl-1-(p-tolyl)-N2…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.12 5.45 -38.21 3 3 1 40 277.432 5 ↓
Hi High (pH 8-9.5) 1.12 4.7 -3.04 2 3 0 38 276.424 5 ↓
Mid Mid (pH 6-8) 1.12 7.39 -115.36 4 3 2 41 278.44 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-N2-methyl-1-(p-tolyl)-N2-[[(2S)-tetrahydropyran-2-yl]methyl]propane-1,2-diamine (1S,2S)-N2-methyl-1-(p-tolyl)-N2…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.12 5.54 -36.37 3 3 1 40 277.432 5 ↓
Hi High (pH 8-9.5) 1.12 5.14 -2.37 2 3 0 38 276.424 5 ↓
Mid Mid (pH 6-8) 1.12 7.32 -116.53 4 3 2 41 278.44 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-N2-methyl-1-(p-tolyl)-N2-[[(2S)-tetrahydropyran-2-yl]methyl]propane-1,2-diamine (1R,2S)-N2-methyl-1-(p-tolyl)-N2…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.12 5.41 -45.36 3 3 1 40 277.432 5 ↓
Hi High (pH 8-9.5) 1.12 5.13 -2.79 2 3 0 38 276.424 5 ↓
Mid Mid (pH 6-8) 1.12 7.36 -114.4 4 3 2 41 278.44 5 ↓

Analogs

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Popular Name: (1R,2S)-1-(4-methoxyphenyl)-N2-methyl-N2-[[(2S)-tetrahydropyran-2-yl]methyl]propane-1,2-diamine (1R,2S)-1-(4-methoxyphenyl)-N2-m…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.72 4.03 -48 3 4 1 49 293.431 6 ↓
Hi High (pH 8-9.5) 0.72 3.72 -4.99 2 4 0 48 292.423 6 ↓
Mid Mid (pH 6-8) 0.72 5.64 -34.71 3 4 1 49 293.431 6 ↓

Analogs

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Popular Name: (1R,2R)-1-(4-methoxyphenyl)-N2-methyl-N2-[[(2S)-tetrahydropyran-2-yl]methyl]propane-1,2-diamine (1R,2R)-1-(4-methoxyphenyl)-N2-m…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.72 4.07 -41 3 4 1 49 293.431 6 ↓
Hi High (pH 8-9.5) 0.72 3.65 -3.97 2 4 0 48 292.423 6 ↓
Mid Mid (pH 6-8) 0.72 5.68 -34.72 3 4 1 49 293.431 6 ↓

Parameters Provided:

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filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

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SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 30655 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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