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ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 4-[(1S)-1-aminoethyl]-2-chloro-N-(cyclobutylmethyl)-N-methyl-aniline 4-[(1S)-1-aminoethyl]-2-chloro-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) 1.55 7.77 -46.05 3 2 1 31 253.797 4 ↓
Hi High (pH 8-9.5) 1.55 7.46 -1.54 2 2 0 29 252.789 4 ↓

Analogs

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Popular Name: 4-[(1R)-1-aminoethyl]-2-chloro-N-(cyclobutylmethyl)-N-methyl-aniline 4-[(1R)-1-aminoethyl]-2-chloro-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) 1.55 7.76 -46.19 3 2 1 31 253.797 4 ↓
Hi High (pH 8-9.5) 1.55 7.42 -2.24 2 2 0 29 252.789 4 ↓

Analogs

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Popular Name: 2-chloro-N-(cyclobutylmethyl)-N-methyl-4-[(1S)-1-(methylamino)ethyl]aniline 2-chloro-N-(cyclobutylmethyl)-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) 3.81 9.54 -40.51 2 2 1 20 267.824 5 ↓
Hi High (pH 8-9.5) 3.81 8.36 -1.22 1 2 0 15 266.816 5 ↓

Analogs

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Popular Name: 2-chloro-N-(cyclobutylmethyl)-N-methyl-4-[(1R)-1-(methylamino)ethyl]aniline 2-chloro-N-(cyclobutylmethyl)-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) 3.81 9.54 -40.62 2 2 1 20 267.824 5 ↓
Hi High (pH 8-9.5) 3.81 8.36 -1.89 1 2 0 15 266.816 5 ↓

Analogs

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Popular Name: 2-chloro-N-(cyclobutylmethyl)-4-[(1S)-1-(ethylamino)ethyl]-N-methyl-aniline 2-chloro-N-(cyclobutylmethyl)-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) 4.18 10.38 -39.12 2 2 1 20 281.851 6 ↓

Analogs

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Popular Name: 2-chloro-N-(cyclobutylmethyl)-4-[(1R)-1-(ethylamino)ethyl]-N-methyl-aniline 2-chloro-N-(cyclobutylmethyl)-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) 4.18 10.37 -39.27 2 2 1 20 281.851 6 ↓

Analogs

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Popular Name: 4-[(1S)-1-aminoethyl]-2-bromo-N-(cyclobutylmethyl)-N-methyl-aniline 4-[(1S)-1-aminoethyl]-2-bromo-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) 1.69 7.96 -45.94 3 2 1 31 298.248 4 ↓
Hi High (pH 8-9.5) 1.69 7.65 -1.4 2 2 0 29 297.24 4 ↓

Analogs

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Popular Name: 4-[(1R)-1-aminoethyl]-2-bromo-N-(cyclobutylmethyl)-N-methyl-aniline 4-[(1R)-1-aminoethyl]-2-bromo-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) 1.69 7.95 -46.11 3 2 1 31 298.248 4 ↓
Hi High (pH 8-9.5) 1.69 7.61 -2.14 2 2 0 29 297.24 4 ↓

Analogs

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Popular Name: 2-bromo-N-(cyclobutylmethyl)-N-methyl-4-[(1S)-1-(methylamino)ethyl]aniline 2-bromo-N-(cyclobutylmethyl)-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) 3.94 9.73 -40.38 2 2 1 20 312.275 5 ↓
Hi High (pH 8-9.5) 3.94 8.55 -1.19 1 2 0 15 311.267 5 ↓

Analogs

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Popular Name: 2-bromo-N-(cyclobutylmethyl)-N-methyl-4-[(1R)-1-(methylamino)ethyl]aniline 2-bromo-N-(cyclobutylmethyl)-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) 3.94 9.73 -40.59 2 2 1 20 312.275 5 ↓
Hi High (pH 8-9.5) 3.94 8.55 -1.81 1 2 0 15 311.267 5 ↓

Analogs

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Popular Name: N-(cyclobutylmethyl)-4-methyl-3-nitro-aniline N-(cyclobutylmethyl)-4-methyl-3-…

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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) 3.17 7.5 -6.34 1 4 0 58 220.272 4 ↓

Analogs

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Popular Name: N1-(cyclobutylmethyl)-4-methyl-benzene-1,3-diamine N1-(cyclobutylmethyl)-4-methyl-b…

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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) 2.70 4.81 -2.95 3 2 0 38 190.29 3 ↓
Lo Low (pH 4.5-6) 2.70 5.35 -34.19 4 2 1 43 191.298 3 ↓

Analogs

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Popular Name: N1-(cyclobutylmethyl)-N1,4-dimethyl-benzene-1,3-diamine N1-(cyclobutylmethyl)-N1,4-dimet…

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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) 2.94 6.36 -3.29 2 2 0 29 204.317 3 ↓
Lo Low (pH 4.5-6) 2.94 7.01 -14.62 3 2 0 30 205.325 3 ↓

Analogs

37998881
37998881

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Popular Name: N-(cyclobutylmethyl)-3-nitro-aniline N-(cyclobutylmethyl)-3-nitro-ani…

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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) 2.77 6.86 -6.21 1 4 0 58 206.245 4 ↓

Analogs

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Popular Name: N1-(cyclobutylmethyl)-4-nitro-benzene-1,2-diamine N1-(cyclobutylmethyl)-4-nitro-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) 2.21 5.03 -7.49 3 5 0 84 221.26 4 ↓

Analogs

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Popular Name: 5-chloro-2-(cyclobutylmethylamino)benzonitrile 5-chloro-2-(cyclobutylmethylamin…

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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) 3.20 7.08 -4.43 1 2 0 36 220.703 3 ↓

Analogs

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Popular Name: 5-chloro-2-(cyclobutylmethylamino)benzenecarbothioamide 5-chloro-2-(cyclobutylmethylamin…

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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) 3.24 5.94 -10.05 3 2 0 38 254.786 4 ↓

Analogs

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Popular Name: 2-chloro-6-(cyclobutylmethylamino)benzenecarbothioamide 2-chloro-6-(cyclobutylmethylamin…

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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) 3.22 5.84 -10.67 3 2 0 38 254.786 4 ↓

Analogs

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Popular Name: 2-(aminomethyl)-4-chloro-N-(cyclobutylmethyl)-N-methyl-aniline 2-(aminomethyl)-4-chloro-N-(cycl…

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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) 2.87 7.02 -44.69 3 2 1 31 239.77 4 ↓
Hi High (pH 8-9.5) 2.87 6.6 -1.67 2 2 0 29 238.762 4 ↓

Analogs

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Popular Name: 4-(aminomethyl)-N-(cyclobutylmethyl)-N-methyl-aniline 4-(aminomethyl)-N-(cyclobutylmet…

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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) 2.27 5.92 -41.68 3 2 1 31 205.325 4 ↓

Analogs

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Popular Name: 2-(aminomethyl)-N-(cyclobutylmethyl)-N-methyl-aniline 2-(aminomethyl)-N-(cyclobutylmet…

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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) 2.22 6.51 -42.3 3 2 1 31 205.325 4 ↓

Analogs

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Popular Name: 4-(aminomethyl)-N-(cyclobutylmethyl)-N-methyl-3-(trifluoromethyl)aniline 4-(aminomethyl)-N-(cyclobutylmet…

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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) 3.09 6.85 -46.18 3 2 1 31 273.322 5 ↓
Mid Mid (pH 6-8) 3.09 6.6 -4.02 2 2 0 29 272.314 5 ↓

Analogs

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Popular Name: 2-(aminomethyl)-N-(cyclobutylmethyl)-N-methyl-4-(trifluoromethyl)aniline 2-(aminomethyl)-N-(cyclobutylmet…

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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) 3.09 7.52 -46.78 3 2 1 31 273.322 5 ↓
Hi High (pH 8-9.5) 3.09 7.1 -2.22 2 2 0 29 272.314 5 ↓

Analogs

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Popular Name: 4-(aminomethyl)-N-(cyclobutylmethyl)-2-fluoro-N-methyl-aniline 4-(aminomethyl)-N-(cyclobutylmet…

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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 6.31 -47.86 3 2 1 31 223.315 4 ↓
Hi High (pH 8-9.5) 2.36 5.91 -3.23 2 2 0 29 222.307 4 ↓

Analogs

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Popular Name: 4-(aminomethyl)-N-(cyclobutylmethyl)-N,2-dimethyl-aniline 4-(aminomethyl)-N-(cyclobutylmet…

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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) 2.64 7.31 -43.26 3 2 1 31 219.352 4 ↓
Lo Low (pH 4.5-6) 2.64 7.18 -90.99 4 2 2 32 220.36 4 ↓

Analogs

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Popular Name: 2-(aminomethyl)-N-(cyclobutylmethyl)-N,5-dimethyl-aniline 2-(aminomethyl)-N-(cyclobutylmet…

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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) 2.64 7.33 -41.23 3 2 1 31 219.352 4 ↓

Analogs

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Popular Name: 2-(aminomethyl)-3-chloro-N-(cyclobutylmethyl)-N-methyl-aniline 2-(aminomethyl)-3-chloro-N-(cycl…

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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) 2.85 7.11 -38.43 3 2 1 31 239.77 4 ↓
Hi High (pH 8-9.5) 2.85 6.7 -2.12 2 2 0 29 238.762 4 ↓

Analogs

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Popular Name: N1-(cyclobutylmethyl)-N1-methyl-benzene-1,2-diamine N1-(cyclobutylmethyl)-N1-methyl-…

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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) 2.52 6.7 -1.93 2 2 0 29 190.29 3 ↓
Lo Low (pH 4.5-6) 2.52 6.56 -29.31 3 2 1 30 191.298 3 ↓
Lo Low (pH 4.5-6) 2.52 6.46 -38.73 3 2 1 31 191.298 3 ↓

Analogs

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Popular Name: 5-amino-2-[cyclobutylmethyl(methyl)amino]benzonitrile 5-amino-2-[cyclobutylmethyl(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) 1.84 6.46 -5.82 2 3 0 53 215.3 3 ↓

Analogs

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Popular Name: 2-chloro-N1-(cyclobutylmethyl)-N1-methyl-benzene-1,4-diamine 2-chloro-N1-(cyclobutylmethyl)-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) 2.77 6.66 -2.72 2 2 0 29 224.735 3 ↓
Lo Low (pH 4.5-6) 2.77 6.83 -28.01 3 2 1 30 225.743 3 ↓

Analogs

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Popular Name: 2-bromo-N1-(cyclobutylmethyl)-N1-methyl-benzene-1,4-diamine 2-bromo-N1-(cyclobutylmethyl)-N1…

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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) 2.90 7.11 -2.5 2 2 0 29 269.186 3 ↓
Mid Mid (pH 6-8) 2.90 6.95 -27.84 3 2 1 30 270.194 3 ↓

Analogs

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Popular Name: N4-(cyclobutylmethyl)-N4-methyl-2-(trifluoromethyl)benzene-1,4-diamine N4-(cyclobutylmethyl)-N4-methyl-…

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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) 3.39 6.89 -3.39 2 2 0 29 258.287 4 ↓
Lo Low (pH 4.5-6) 3.39 7.38 -18.75 3 2 0 30 259.295 4 ↓

Analogs

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Popular Name: N1-(cyclobutylmethyl)-N1-methyl-4-(trifluoromethyl)benzene-1,2-diamine N1-(cyclobutylmethyl)-N1-methyl-…

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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) 3.39 7.72 -2.18 2 2 0 29 258.287 4 ↓

Analogs

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Popular Name: N1-(cyclobutylmethyl)-N1-methyl-benzene-1,4-diamine N1-(cyclobutylmethyl)-N1-methyl-…

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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) 2.16 5.75 -2.96 2 2 0 29 190.29 3 ↓
Mid Mid (pH 6-8) 2.16 6.13 -14.13 3 2 0 30 191.298 3 ↓

Analogs

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Popular Name: 4-chloro-N1-(cyclobutylmethyl)-N1-methyl-benzene-1,2-diamine 4-chloro-N1-(cyclobutylmethyl)-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) 3.17 7.22 -1.68 2 2 0 29 224.735 3 ↓

Analogs

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Popular Name: 4-bromo-N1-(cyclobutylmethyl)-N1-methyl-benzene-1,2-diamine 4-bromo-N1-(cyclobutylmethyl)-N1…

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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) 3.30 7.32 -1.66 2 2 0 29 269.186 3 ↓

Analogs

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Popular Name: N1-(cyclobutylmethyl)-4-fluoro-N1-methyl-benzene-1,2-diamine N1-(cyclobutylmethyl)-4-fluoro-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) 2.66 6.77 -2.2 2 2 0 29 208.28 3 ↓
Lo Low (pH 4.5-6) 2.66 6.63 -34.04 3 2 1 30 209.288 3 ↓

Analogs

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Popular Name: N1-(cyclobutylmethyl)-N1-methyl-2-(trifluoromethyl)benzene-1,4-diamine N1-(cyclobutylmethyl)-N1-methyl-…

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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 7.26 -3.27 2 2 0 29 258.287 4 ↓

Analogs

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Popular Name: N1-(cyclobutylmethyl)-N1-methyl-benzene-1,3-diamine N1-(cyclobutylmethyl)-N1-methyl-…

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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) 2.13 5.75 -3.29 2 2 0 29 190.29 3 ↓
Lo Low (pH 4.5-6) 2.13 6.22 -16.13 3 2 0 30 191.298 3 ↓

Analogs

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Popular Name: 3-chloro-N2-(cyclobutylmethyl)-N2-methyl-benzene-1,2-diamine 3-chloro-N2-(cyclobutylmethyl)-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) 3.15 7.54 -2.43 2 2 0 29 224.735 3 ↓

Analogs

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Popular Name: N1-(cyclobutylmethyl)-2-fluoro-N1-methyl-benzene-1,4-diamine N1-(cyclobutylmethyl)-2-fluoro-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) 2.25 6.14 -3.88 2 2 0 29 208.28 3 ↓
Lo Low (pH 4.5-6) 2.25 6.35 -29.1 3 2 1 30 209.288 3 ↓

Analogs

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Popular Name: 3-amino-4-[cyclobutylmethyl(methyl)amino]benzenesulfonamide 3-amino-4-[cyclobutylmethyl(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) 1.19 1.66 -9.04 4 5 0 89 269.37 4 ↓

Analogs

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Popular Name: N1-(cyclobutylmethyl)-N1,2-dimethyl-benzene-1,4-diamine N1-(cyclobutylmethyl)-N1,2-dimet…

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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) 2.54 7.02 -28.79 3 2 1 30 205.325 3 ↓
Hi High (pH 8-9.5) 2.54 7.15 -2.12 2 2 0 29 204.317 3 ↓

Analogs

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Popular Name: 3-amino-4-[cyclobutylmethyl(methyl)amino]-N,N-dimethyl-benzenesulfonamide 3-amino-4-[cyclobutylmethyl(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) 1.81 4.57 -8.2 2 5 0 67 297.424 5 ↓

Analogs

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Popular Name: N1-(cyclobutylmethyl)-N1,4-dimethyl-benzene-1,2-diamine N1-(cyclobutylmethyl)-N1,4-dimet…

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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) 2.94 7.25 -1.91 2 2 0 29 204.317 3 ↓
Lo Low (pH 4.5-6) 2.94 7.23 -29.34 3 2 1 30 205.325 3 ↓
Lo Low (pH 4.5-6) 2.94 7.09 -38.28 3 2 1 31 205.325 3 ↓

Analogs

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Popular Name: N4-(cyclobutylmethyl)-N4,2-dimethyl-benzene-1,4-diamine N4-(cyclobutylmethyl)-N4,2-dimet…

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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) 2.94 7.01 -13.62 3 2 0 30 205.325 3 ↓
Mid Mid (pH 6-8) 2.94 6.35 -3.1 2 2 0 29 204.317 3 ↓

Analogs

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Popular Name: N1-(cyclobutylmethyl)-N1-methyl-4-methylsulfonyl-benzene-1,2-diamine N1-(cyclobutylmethyl)-N1-methyl-…

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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) 1.36 4.24 -10.02 2 4 0 63 268.382 4 ↓

Analogs

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Popular Name: 3-amino-4-[cyclobutylmethyl(methyl)amino]-N-methyl-benzenesulfonamide 3-amino-4-[cyclobutylmethyl(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) 1.56 2.76 -8.48 3 5 0 75 283.397 5 ↓

Analogs

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Popular Name: 3-amino-4-[cyclobutylmethyl(methyl)amino]benzamide 3-amino-4-[cyclobutylmethyl(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) 1.31 3.51 -7.83 4 4 0 72 233.315 4 ↓

Analogs

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Popular Name: 3-amino-4-[cyclobutylmethyl(methyl)amino]benzonitrile 3-amino-4-[cyclobutylmethyl(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) 2.25 7.11 -3.96 2 3 0 53 215.3 3 ↓

Parameters Provided:

ring.id = 1899
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 = 1899 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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