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Analogs

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Popular Name: N-[2-(4-fluorophenyl)ethyl]-4-methyl-3-nitro-aniline N-[2-(4-fluorophenyl)ethyl]-4-me…

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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) 4.10 9.28 -9.08 1 4 0 58 274.295 5 ↓

Analogs

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Popular Name: N-[2-(2-fluorophenyl)ethyl]-4-methyl-3-nitro-aniline N-[2-(2-fluorophenyl)ethyl]-4-me…

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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) 4.05 9.26 -8.35 1 4 0 58 274.295 5 ↓

Analogs

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Popular Name: N-[2-(3-fluorophenyl)ethyl]-4-methyl-3-nitro-aniline N-[2-(3-fluorophenyl)ethyl]-4-me…

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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) 4.07 9.28 -8.92 1 4 0 58 274.295 5 ↓

Analogs

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Popular Name: N1-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-benzene-1,3-diamine N1-[2-(3,4-dimethoxyphenyl)ethyl…

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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) 3.10 5.72 -8.54 3 4 0 57 286.375 6 ↓

Analogs

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Popular Name: N1-[2-(4-fluorophenyl)ethyl]-4-methyl-benzene-1,3-diamine N1-[2-(4-fluorophenyl)ethyl]-4-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) 3.62 6.59 -5.39 3 2 0 38 244.313 4 ↓

Analogs

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Popular Name: N1-[2-(4-methoxyphenyl)ethyl]-4-methyl-benzene-1,3-diamine N1-[2-(4-methoxyphenyl)ethyl]-4-…

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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) 3.52 5.83 -5.93 3 3 0 47 256.349 5 ↓

Analogs

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Popular Name: N1-[2-(2-fluorophenyl)ethyl]-4-methyl-benzene-1,3-diamine N1-[2-(2-fluorophenyl)ethyl]-4-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) 3.57 6.57 -5.71 3 2 0 38 244.313 4 ↓

Analogs

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Popular Name: N1-[2-(2,4-dichlorophenyl)ethyl]-4-methyl-benzene-1,3-diamine N1-[2-(2,4-dichlorophenyl)ethyl]…

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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) 4.74 7.45 -4.81 3 2 0 38 295.213 4 ↓

Analogs

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Popular Name: 4-methyl-N1-phenethyl-benzene-1,3-diamine 4-methyl-N1-phenethyl-benzene-1,…

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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) 3.46 6.53 -4.39 3 2 0 38 226.323 4 ↓

Analogs

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Popular Name: 4-[2-(4-methyl-3-nitro-anilino)ethyl]phenol 4-[2-(4-methyl-3-nitro-anilino)e…

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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) 3.46 6.36 -9.71 2 5 0 78 272.304 5 ↓

Analogs

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Popular Name: N-[2-(3,5-difluorophenyl)ethyl]-4-methyl-3-nitro-aniline N-[2-(3,5-difluorophenyl)ethyl]-…

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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) 4.19 9.35 -9.21 1 4 0 58 292.285 5 ↓

Analogs

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Popular Name: (1R)-2-(3-amino-4-methyl-anilino)-1-phenyl-ethanol (1R)-2-(3-amino-4-methyl-anilino…

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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) 2.47 3.44 -5.17 4 3 0 58 242.322 4 ↓

Analogs

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Popular Name: (1S)-2-(3-amino-4-methyl-anilino)-1-phenyl-ethanol (1S)-2-(3-amino-4-methyl-anilino…

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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) 2.47 3.35 -5.26 4 3 0 58 242.322 4 ↓

Analogs

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Popular Name: N1-[2-(3-fluorophenyl)ethyl]-4-methyl-benzene-1,3-diamine N1-[2-(3-fluorophenyl)ethyl]-4-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) 3.60 6.59 -5.47 3 2 0 38 244.313 4 ↓

Analogs

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Popular Name: 4-[2-(3-amino-4-methyl-anilino)ethyl]phenol 4-[2-(3-amino-4-methyl-anilino)e…

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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) 2.98 3.67 -6.2 4 3 0 58 242.322 4 ↓

Analogs

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Popular Name: N1-[2-(4-chlorophenyl)ethyl]-4-methyl-benzene-1,3-diamine N1-[2-(4-chlorophenyl)ethyl]-4-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) 4.14 7.05 -4.73 3 2 0 38 260.768 4 ↓

Analogs

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Popular Name: 4-methyl-N1-[2-(m-tolyl)ethyl]benzene-1,3-diamine 4-methyl-N1-[2-(m-tolyl)ethyl]be…

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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) 3.88 7.19 -4.48 3 2 0 38 240.35 4 ↓

Analogs

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Popular Name: N1-[2-(3,5-difluorophenyl)ethyl]-4-methyl-benzene-1,3-diamine N1-[2-(3,5-difluorophenyl)ethyl]…

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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) 3.71 6.66 -5.33 3 2 0 38 262.303 4 ↓

Analogs

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Popular Name: (1R)-1-[4-(aminomethyl)phenyl]-2-(N-ethyl-3-methyl-anilino)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) 2.84 6.29 -47.97 4 3 1 51 285.411 6 ↓

Analogs

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Popular Name: (1S)-1-[4-(aminomethyl)phenyl]-2-(N-ethyl-3-methyl-anilino)ethanol (1S)-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) 2.84 6.38 -48.77 4 3 1 51 285.411 6 ↓

Analogs

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Popular Name: (2R)-N'-ethyl-N'-(m-tolyl)-2-phenyl-propane-1,3-diamine (2R)-N'-ethyl-N'-(m-tolyl)-2-phe…

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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) 3.71 8.58 -41.2 3 2 1 31 269.412 6 ↓

Analogs

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Popular Name: (2S)-N'-ethyl-N'-(m-tolyl)-2-phenyl-propane-1,3-diamine (2S)-N'-ethyl-N'-(m-tolyl)-2-phe…

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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) 3.71 8.73 -54.28 3 2 1 31 269.412 6 ↓

Analogs

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Popular Name: (2S)-N2-ethyl-N2-(m-tolyl)-3-phenyl-propane-1,2-diamine (2S)-N2-ethyl-N2-(m-tolyl)-3-phe…

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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) 3.44 9.52 -45.87 3 2 1 31 269.412 6 ↓

Analogs

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Popular Name: (2R)-N2-ethyl-N2-(m-tolyl)-3-phenyl-propane-1,2-diamine (2R)-N2-ethyl-N2-(m-tolyl)-3-phe…

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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) 3.44 9.45 -45.1 3 2 1 31 269.412 6 ↓

Analogs

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Popular Name: (1R)-N'-ethyl-N'-(m-tolyl)-1-(o-tolyl)ethane-1,2-diamine (1R)-N'-ethyl-N'-(m-tolyl)-1-(o-…

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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) 2.36 9.3 -44.88 3 2 1 31 269.412 5 ↓
Hi High (pH 8-9.5) 2.36 8.93 -3.49 2 2 0 29 268.404 5 ↓

Analogs

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Popular Name: (1S)-N'-ethyl-N'-(m-tolyl)-1-(o-tolyl)ethane-1,2-diamine (1S)-N'-ethyl-N'-(m-tolyl)-1-(o-…

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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) 2.36 9.37 -39.41 3 2 1 31 269.412 5 ↓
Hi High (pH 8-9.5) 2.36 9.04 -3.1 2 2 0 29 268.404 5 ↓

Analogs

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Popular Name: (1R)-N'-ethyl-1-(4-methoxyphenyl)-N'-(m-tolyl)ethane-1,2-diamine (1R)-N'-ethyl-1-(4-methoxyphenyl…

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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) 2.01 8.19 -47.68 3 3 1 40 285.411 6 ↓
Hi High (pH 8-9.5) 2.01 7.82 -4.88 2 3 0 38 284.403 6 ↓

Analogs

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Popular Name: (1S)-N'-ethyl-1-(4-methoxyphenyl)-N'-(m-tolyl)ethane-1,2-diamine (1S)-N'-ethyl-1-(4-methoxyphenyl…

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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) 2.01 8.2 -42.41 3 3 1 40 285.411 6 ↓
Hi High (pH 8-9.5) 2.01 7.85 -4.51 2 3 0 38 284.403 6 ↓

Analogs

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Popular Name: (1R)-N'-ethyl-1-(3-methoxyphenyl)-N'-(m-tolyl)ethane-1,2-diamine (1R)-N'-ethyl-1-(3-methoxyphenyl…

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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) 1.99 8.19 -47.02 3 3 1 40 285.411 6 ↓
Hi High (pH 8-9.5) 1.99 7.86 -5.52 2 3 0 38 284.403 6 ↓

Analogs

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Popular Name: (1S)-N'-ethyl-1-(3-methoxyphenyl)-N'-(m-tolyl)ethane-1,2-diamine (1S)-N'-ethyl-1-(3-methoxyphenyl…

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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) 1.99 8.18 -41.24 3 3 1 40 285.411 6 ↓
Hi High (pH 8-9.5) 1.99 7.83 -4.74 2 3 0 38 284.403 6 ↓

Analogs

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Popular Name: (1R)-N'-ethyl-N'-(m-tolyl)-1-(p-tolyl)ethane-1,2-diamine (1R)-N'-ethyl-N'-(m-tolyl)-1-(p-…

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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) 2.40 9.57 -44.78 3 2 1 31 269.412 5 ↓
Hi High (pH 8-9.5) 2.40 9.19 -3.47 2 2 0 29 268.404 5 ↓

Analogs

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Popular Name: (1S)-N'-ethyl-N'-(m-tolyl)-1-(p-tolyl)ethane-1,2-diamine (1S)-N'-ethyl-N'-(m-tolyl)-1-(p-…

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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) 2.40 9.56 -39.5 3 2 1 31 269.412 5 ↓
Hi High (pH 8-9.5) 2.40 9.24 -2.98 2 2 0 29 268.404 5 ↓

Analogs

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Popular Name: (1R)-N'-ethyl-N'-(m-tolyl)-1-phenyl-ethane-1,2-diamine (1R)-N'-ethyl-N'-(m-tolyl)-1-phe…

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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) 1.96 8.9 -44.75 3 2 1 31 255.385 5 ↓
Hi High (pH 8-9.5) 1.96 8.57 -3.62 2 2 0 29 254.377 5 ↓

Analogs

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Popular Name: (1R)-N'-ethyl-1-(2-methoxyphenyl)-N'-(m-tolyl)ethane-1,2-diamine (1R)-N'-ethyl-1-(2-methoxyphenyl…

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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) 1.96 8.28 -43.87 3 3 1 40 285.411 6 ↓
Hi High (pH 8-9.5) 1.96 7.92 -4.97 2 3 0 38 284.403 6 ↓

Analogs

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Popular Name: (1S)-N'-ethyl-1-(2-methoxyphenyl)-N'-(m-tolyl)ethane-1,2-diamine (1S)-N'-ethyl-1-(2-methoxyphenyl…

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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) 1.96 8.29 -37.63 3 3 1 40 285.411 6 ↓
Hi High (pH 8-9.5) 1.96 7.95 -3.98 2 3 0 38 284.403 6 ↓

Analogs

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Popular Name: 4-[(1R)-2-(N-ethyl-3-methyl-anilino)-1-hydroxy-ethyl]benzonitrile 4-[(1R)-2-(N-ethyl-3-methyl-anil…

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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) 3.41 8.63 -8.71 1 3 0 47 280.371 5 ↓

Analogs

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Popular Name: 4-[(1S)-2-(N-ethyl-3-methyl-anilino)-1-hydroxy-ethyl]benzonitrile 4-[(1S)-2-(N-ethyl-3-methyl-anil…

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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) 3.41 8.74 -8.72 1 3 0 47 280.371 5 ↓

Analogs

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Popular Name: 2-[[(1S)-2-(4-fluorophenyl)-1-methyl-ethyl]amino]-4-methyl-benzonitrile 2-[[(1S)-2-(4-fluorophenyl)-1-me…

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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) 4.89 9.84 -7.66 1 2 0 36 268.335 4 ↓

Analogs

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Popular Name: 2-[[(1R)-2-(4-fluorophenyl)-1-methyl-ethyl]amino]-4-methyl-benzonitrile 2-[[(1R)-2-(4-fluorophenyl)-1-me…

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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) 4.89 9.83 -7.68 1 2 0 36 268.335 4 ↓

Analogs

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Popular Name: 3-fluoro-4-[[(1S)-2-(4-fluorophenyl)-1-methyl-ethyl]amino]benzoic 3-fluoro-4-[[(1S)-2-(4-fluorophe…

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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) 4.76 9.43 -51.84 1 3 -1 52 290.289 5 ↓

Analogs

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Popular Name: 3-fluoro-4-[[(1R)-2-(4-fluorophenyl)-1-methyl-ethyl]amino]benzoic 3-fluoro-4-[[(1R)-2-(4-fluorophe…

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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) 4.76 9.42 -51.89 1 3 -1 52 290.289 5 ↓

Analogs

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Popular Name: 2-chloro-4-[[(1S)-2-(4-fluorophenyl)-1-methyl-ethyl]amino]benzoic 2-chloro-4-[[(1S)-2-(4-fluorophe…

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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) 4.94 9.73 -53.69 1 3 -1 52 306.744 5 ↓

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Popular Name: 2-chloro-4-[[(1R)-2-(4-fluorophenyl)-1-methyl-ethyl]amino]benzoic 2-chloro-4-[[(1R)-2-(4-fluorophe…

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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) 4.94 9.72 -53.69 1 3 -1 52 306.744 5 ↓

Analogs

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Popular Name: N-[2-(4-fluorophenyl)ethyl]-3-nitro-aniline N-[2-(4-fluorophenyl)ethyl]-3-ni…

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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) 3.70 8.64 -9.01 1 4 0 58 260.268 5 ↓

Analogs

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Popular Name: N-[2-(2-fluorophenyl)ethyl]-3-nitro-aniline N-[2-(2-fluorophenyl)ethyl]-3-ni…

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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) 3.65 8.62 -8.24 1 4 0 58 260.268 5 ↓

Analogs

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Popular Name: N-[2-(2,4-dichlorophenyl)ethyl]-3-nitro-aniline N-[2-(2,4-dichlorophenyl)ethyl]-…

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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) 4.82 9.5 -8.08 1 4 0 58 311.168 5 ↓

Analogs

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Popular Name: 4-[[(1S)-2-(4-fluorophenyl)-1-methyl-ethyl]amino]benzenecarbothioamide 4-[[(1S)-2-(4-fluorophenyl)-1-me…

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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) 4.56 8 -16.09 3 2 0 38 288.391 5 ↓

Analogs

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Popular Name: 4-[[(1R)-2-(4-fluorophenyl)-1-methyl-ethyl]amino]benzenecarbothioamide 4-[[(1R)-2-(4-fluorophenyl)-1-me…

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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) 4.56 7.99 -15.57 3 2 0 38 288.391 5 ↓

Analogs

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Popular Name: 2-[[(1S)-2-(4-fluorophenyl)-1-methyl-ethyl]amino]benzenecarbothioamide 2-[[(1S)-2-(4-fluorophenyl)-1-me…

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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) 4.51 7.99 -11.72 3 2 0 38 288.391 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(1R)-2-(4-fluorophenyl)-1-methyl-ethyl]amino]benzenecarbothioamide 2-[[(1R)-2-(4-fluorophenyl)-1-me…

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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) 4.51 7.99 -11.68 3 2 0 38 288.391 5 ↓

Parameters Provided:

ring.id = 5374
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

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 = 5374 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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