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Analogs

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Popular Name: 2-[(1R)-1-(1,3-benzodioxol-5-ylmethylamino)ethyl]-4-methyl-phenol 2-[(1R)-1-(1,3-benzodioxol-5-ylm…

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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 5.49 -47.48 3 4 1 55 286.351 4 ↓
Hi High (pH 8-9.5) 3.71 4.47 -8.27 2 4 0 51 285.343 4 ↓

Analogs

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Popular Name: 2-[(1S)-1-(1,3-benzodioxol-5-ylmethylamino)ethyl]-4-methyl-phenol 2-[(1S)-1-(1,3-benzodioxol-5-ylm…

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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 5.51 -48.64 3 4 1 55 286.351 4 ↓
Hi High (pH 8-9.5) 3.71 4.36 -7.5 2 4 0 51 285.343 4 ↓

Analogs

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Popular Name: 1-(1,3-benzodioxol-5-yl)-N-[(5-bromo-2-fluoro-phenyl)methyl]methanamine 1-(1,3-benzodioxol-5-yl)-N-[(5-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) 3.69 7.56 -50.58 2 3 1 35 339.184 4 ↓
Mid Mid (pH 6-8) 3.69 6.14 -7.72 1 3 0 30 338.176 4 ↓

Analogs

38005556
38005556

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Popular Name: 4-[(1,3-benzodioxol-5-ylmethylamino)methyl]phenol 4-[(1,3-benzodioxol-5-ylmethylam…

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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) 2.31 4.02 -54.6 3 4 1 55 258.297 4 ↓
Hi High (pH 8-9.5) 2.31 2.6 -10.46 2 4 0 51 257.289 4 ↓

Analogs

38005556
38005556

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Popular Name: 4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-2-methoxy-phenol 4-[(1,3-benzodioxol-5-ylmethylam…

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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) 2.12 4.02 -59.19 3 5 1 65 288.323 5 ↓
Hi High (pH 8-9.5) 2.12 2.6 -12.6 2 5 0 60 287.315 5 ↓

Analogs

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Popular Name: N-(1,3-benzodioxol-5-ylmethyl)-1-(2,4,6-trimethylphenyl)methanamine N-(1,3-benzodioxol-5-ylmethyl)-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) 3.99 8.66 -51.01 2 3 1 35 284.379 4 ↓
Hi High (pH 8-9.5) 3.99 7.2 -7.22 1 3 0 30 283.371 4 ↓

Analogs

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Popular Name: N-(1,3-benzodioxol-5-ylmethyl)-1-(2,6-difluorophenyl)methanamine N-(1,3-benzodioxol-5-ylmethyl)-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) 3.02 6.95 -44.21 2 3 1 35 278.278 4 ↓
Mid Mid (pH 6-8) 3.02 5.54 -7.73 1 3 0 30 277.27 4 ↓

Analogs

38005556
38005556

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Popular Name: 5-[(1,3-benzodioxol-5-ylmethylamino)methyl]-2-methoxy-phenol 5-[(1,3-benzodioxol-5-ylmethylam…

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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) 2.12 4.03 -60.7 3 5 1 65 288.323 5 ↓
Hi High (pH 8-9.5) 2.12 2.61 -12.76 2 5 0 60 287.315 5 ↓

Analogs

38005556
38005556

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Popular Name: 4-[(1,3-benzodioxol-5-ylmethylamino)methyl]benzene-1,2-diol 4-[(1,3-benzodioxol-5-ylmethylam…

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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) 1.82 2.05 -59.24 4 5 1 76 274.296 4 ↓
Hi High (pH 8-9.5) 1.82 0.64 -12.55 3 5 0 71 273.288 4 ↓
Hi High (pH 8-9.5) 1.82 2.85 -83.37 3 5 0 78 273.288 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1,3-benzodioxol-5-ylmethylamino)methyl]phenol 2-[(1,3-benzodioxol-5-ylmethylam…

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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) 2.73 4.39 -57.98 3 4 1 55 258.297 4 ↓
Hi High (pH 8-9.5) 2.73 2.97 -9.4 2 4 0 51 257.289 4 ↓
Hi High (pH 8-9.5) 2.73 4.91 -41.86 2 4 0 58 257.289 4 ↓

Analogs

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Popular Name: 4-[(1,3-benzodioxol-5-ylmethylamino)methyl]benzene-1,3-diol 4-[(1,3-benzodioxol-5-ylmethylam…

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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 1.25 -51.45 4 5 1 76 274.296 4 ↓
Hi High (pH 8-9.5) 2.22 2.04 -40.56 3 5 0 78 273.288 4 ↓

Analogs

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Popular Name: (1R)-N-(1,3-benzodioxol-5-ylmethyl)-1-(4-bromophenyl)ethanamine (1R)-N-(1,3-benzodioxol-5-ylmeth…

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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) 4.15 8.29 -53.85 2 3 1 35 335.221 4 ↓
Hi High (pH 8-9.5) 4.15 7.04 -7.42 1 3 0 30 334.213 4 ↓

Analogs

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Popular Name: (1S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(4-bromophenyl)ethanamine (1S)-N-(1,3-benzodioxol-5-ylmeth…

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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) 4.15 8.3 -53.16 2 3 1 35 335.221 4 ↓
Hi High (pH 8-9.5) 4.15 7.02 -6.36 1 3 0 30 334.213 4 ↓

Analogs

34958784
34958784
34958785
34958785

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Popular Name: (1R)-N-(1,3-benzodioxol-5-ylmethyl)-1-(3-bromophenyl)ethanamine (1R)-N-(1,3-benzodioxol-5-ylmeth…

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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) 4.13 8.3 -50.96 2 3 1 35 335.221 4 ↓
Hi High (pH 8-9.5) 4.13 7.03 -7.61 1 3 0 30 334.213 4 ↓

Analogs

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Popular Name: (1S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(3-bromophenyl)ethanamine (1S)-N-(1,3-benzodioxol-5-ylmeth…

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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) 4.13 8.27 -52.42 2 3 1 35 335.221 4 ↓
Hi High (pH 8-9.5) 4.13 7 -6 1 3 0 30 334.213 4 ↓

Analogs

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Popular Name: (1R)-N-(1,3-benzodioxol-5-ylmethyl)-1-(p-tolyl)ethanamine (1R)-N-(1,3-benzodioxol-5-ylmeth…

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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) 3.79 8.34 -48.76 2 3 1 35 270.352 4 ↓
Hi High (pH 8-9.5) 3.79 7.08 -7.13 1 3 0 30 269.344 4 ↓

Analogs

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Popular Name: (1S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(p-tolyl)ethanamine (1S)-N-(1,3-benzodioxol-5-ylmeth…

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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) 3.79 8.34 -48.46 2 3 1 35 270.352 4 ↓
Hi High (pH 8-9.5) 3.79 7.05 -5.93 1 3 0 30 269.344 4 ↓

Analogs

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Popular Name: (1R)-N-(1,3-benzodioxol-5-ylmethyl)-1-phenyl-propan-1-amine (1R)-N-(1,3-benzodioxol-5-ylmeth…

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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) 2.95 8.39 -46.01 2 3 1 35 270.352 5 ↓
Hi High (pH 8-9.5) 2.95 7.28 -6.42 1 3 0 30 269.344 5 ↓

Analogs

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Popular Name: (1S)-N-(1,3-benzodioxol-5-ylmethyl)-1-phenyl-propan-1-amine (1S)-N-(1,3-benzodioxol-5-ylmeth…

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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) 2.95 8.27 -49.12 2 3 1 35 270.352 5 ↓
Hi High (pH 8-9.5) 2.95 6.99 -5.74 1 3 0 30 269.344 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(1R)-1-(1,3-benzodioxol-5-ylmethylamino)ethyl]phenol 4-[(1R)-1-(1,3-benzodioxol-5-ylm…

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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 4.79 -52.27 3 4 1 55 272.324 4 ↓
Hi High (pH 8-9.5) 2.87 5.58 -73.53 2 4 0 58 271.316 4 ↓

Analogs

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Popular Name: 4-[(1S)-1-(1,3-benzodioxol-5-ylmethylamino)ethyl]phenol 4-[(1S)-1-(1,3-benzodioxol-5-ylm…

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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 4.79 -51.99 3 4 1 55 272.324 4 ↓
Hi High (pH 8-9.5) 2.87 5.58 -72.41 2 4 0 58 271.316 4 ↓

Analogs

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Popular Name: (1R)-N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)ethanamine (1R)-N-(1,3-benzodioxol-5-ylmeth…

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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) 4.02 8.19 -53.66 2 3 1 35 290.77 4 ↓
Hi High (pH 8-9.5) 4.02 6.93 -7.47 1 3 0 30 289.762 4 ↓

Analogs

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Popular Name: (1S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)ethanamine (1S)-N-(1,3-benzodioxol-5-ylmeth…

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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) 4.02 8.2 -53.02 2 3 1 35 290.77 4 ↓
Hi High (pH 8-9.5) 4.02 6.91 -6.44 1 3 0 30 289.762 4 ↓

Analogs

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Popular Name: (1R)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2-chlorophenyl)ethanamine (1R)-N-(1,3-benzodioxol-5-ylmeth…

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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) 3.97 8.14 -48.66 2 3 1 35 290.77 4 ↓
Mid Mid (pH 6-8) 3.97 6.99 -7.04 1 3 0 30 289.762 4 ↓

Analogs

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Popular Name: (1S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2-chlorophenyl)ethanamine (1S)-N-(1,3-benzodioxol-5-ylmeth…

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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) 3.97 8.14 -47.89 2 3 1 35 290.77 4 ↓
Mid Mid (pH 6-8) 3.97 6.85 -6.16 1 3 0 30 289.762 4 ↓

Analogs

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Popular Name: (1R)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2-methoxyphenyl)ethanamine (1R)-N-(1,3-benzodioxol-5-ylmeth…

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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) 3.35 7.12 -46.92 2 4 1 44 286.351 5 ↓
Hi High (pH 8-9.5) 3.35 5.97 -7.98 1 4 0 40 285.343 5 ↓

Analogs

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Popular Name: (1S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2-methoxyphenyl)ethanamine (1S)-N-(1,3-benzodioxol-5-ylmeth…

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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) 3.35 7.13 -46.54 2 4 1 44 286.351 5 ↓
Hi High (pH 8-9.5) 3.35 5.84 -7.1 1 4 0 40 285.343 5 ↓

Analogs

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Popular Name: 4-[(1R)-1-(1,3-benzodioxol-5-ylmethylamino)ethyl]benzonitrile 4-[(1R)-1-(1,3-benzodioxol-5-ylm…

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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 8.05 -61.22 2 4 1 59 281.335 4 ↓
Hi High (pH 8-9.5) 3.10 6.79 -10.46 1 4 0 54 280.327 4 ↓

Analogs

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Popular Name: 4-[(1S)-1-(1,3-benzodioxol-5-ylmethylamino)ethyl]benzonitrile 4-[(1S)-1-(1,3-benzodioxol-5-ylm…

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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 8.05 -60.97 2 4 1 59 281.335 4 ↓
Hi High (pH 8-9.5) 3.10 6.77 -9.52 1 4 0 54 280.327 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1R)-1-(1,3-benzodioxol-5-ylmethylamino)ethyl]phenol 2-[(1R)-1-(1,3-benzodioxol-5-ylm…

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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) 3.29 4.92 -47.48 3 4 1 55 272.324 4 ↓
Hi High (pH 8-9.5) 3.29 3.76 -10.12 2 4 0 51 271.316 4 ↓
Hi High (pH 8-9.5) 3.29 5.71 -50.95 2 4 0 58 271.316 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1S)-1-(1,3-benzodioxol-5-ylmethylamino)ethyl]phenol 2-[(1S)-1-(1,3-benzodioxol-5-ylm…

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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) 3.29 4.94 -47.22 3 4 1 55 272.324 4 ↓
Hi High (pH 8-9.5) 3.29 3.65 -9.34 2 4 0 51 271.316 4 ↓
Hi High (pH 8-9.5) 3.29 5.73 -49.72 2 4 0 58 271.316 4 ↓

Analogs

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Popular Name: (1R)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2,6-difluorophenyl)ethanamine (1R)-N-(1,3-benzodioxol-5-ylmeth…

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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) 3.58 7.8 -41.5 2 3 1 35 292.305 4 ↓
Mid Mid (pH 6-8) 3.58 6.53 -7.6 1 3 0 30 291.297 4 ↓

Analogs

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Popular Name: (1S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2,6-difluorophenyl)ethanamine (1S)-N-(1,3-benzodioxol-5-ylmeth…

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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) 3.58 7.79 -41.58 2 3 1 35 292.305 4 ↓
Mid Mid (pH 6-8) 3.58 6.68 -7.32 1 3 0 30 291.297 4 ↓

Analogs

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Popular Name: (1R)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2-fluorophenyl)ethanamine (1R)-N-(1,3-benzodioxol-5-ylmeth…

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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 7.77 -49.67 2 3 1 35 274.315 4 ↓
Hi High (pH 8-9.5) 3.46 6.62 -7.71 1 3 0 30 273.307 4 ↓

Analogs

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Popular Name: (1S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2-fluorophenyl)ethanamine (1S)-N-(1,3-benzodioxol-5-ylmeth…

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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 7.8 -48.88 2 3 1 35 274.315 4 ↓
Hi High (pH 8-9.5) 3.46 6.51 -6.8 1 3 0 30 273.307 4 ↓

Analogs

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Popular Name: 2-[(1,3-benzodioxol-5-ylmethylamino)methyl]-6-methoxy-phenol 2-[(1,3-benzodioxol-5-ylmethylam…

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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) 2.33 4.41 -60.46 3 5 1 65 288.323 5 ↓
Hi High (pH 8-9.5) 2.33 2.99 -11.99 2 5 0 60 287.315 5 ↓
Hi High (pH 8-9.5) 2.33 5.04 -44.11 2 5 0 67 287.315 5 ↓

Analogs

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Popular Name: (1R)-N-(1,3-benzodioxol-5-ylmethyl)-1-(4-fluorophenyl)ethanamine (1R)-N-(1,3-benzodioxol-5-ylmeth…

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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) 3.51 7.73 -54.79 2 3 1 35 274.315 4 ↓
Hi High (pH 8-9.5) 3.51 6.48 -8.21 1 3 0 30 273.307 4 ↓

Analogs

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Popular Name: (1S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(4-fluorophenyl)ethanamine (1S)-N-(1,3-benzodioxol-5-ylmeth…

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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) 3.51 7.74 -54.14 2 3 1 35 274.315 4 ↓
Hi High (pH 8-9.5) 3.51 6.46 -7.12 1 3 0 30 273.307 4 ↓

Analogs

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Popular Name: (1R)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2-bromophenyl)ethanamine (1R)-N-(1,3-benzodioxol-5-ylmeth…

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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) 4.11 8.21 -48.57 2 3 1 35 335.221 4 ↓
Mid Mid (pH 6-8) 4.11 7.05 -7.07 1 3 0 30 334.213 4 ↓

Analogs

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Popular Name: (1S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2-bromophenyl)ethanamine (1S)-N-(1,3-benzodioxol-5-ylmeth…

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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) 4.11 8.19 -47.78 2 3 1 35 335.221 4 ↓
Mid Mid (pH 6-8) 4.11 6.92 -6.18 1 3 0 30 334.213 4 ↓

Analogs

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Popular Name: 4-[(1R)-1-(1,3-benzodioxol-5-ylmethylamino)ethyl]benzene-1,3-diol 4-[(1R)-1-(1,3-benzodioxol-5-ylm…

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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) 2.78 2.04 -51.49 4 5 1 76 288.323 4 ↓
Hi High (pH 8-9.5) 2.78 2.83 -52.12 3 5 0 78 287.315 4 ↓

Analogs

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Popular Name: 4-[(1S)-1-(1,3-benzodioxol-5-ylmethylamino)ethyl]benzene-1,3-diol 4-[(1S)-1-(1,3-benzodioxol-5-ylm…

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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) 2.78 2.06 -50.9 4 5 1 76 288.323 4 ↓
Hi High (pH 8-9.5) 2.78 2.85 -50.62 3 5 0 78 287.315 4 ↓

Analogs

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Popular Name: (1R)-N-(1,3-benzodioxol-5-ylmethyl)-1-(4-methoxyphenyl)ethanamine (1R)-N-(1,3-benzodioxol-5-ylmeth…

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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) 3.40 6.98 -52.3 2 4 1 44 286.351 5 ↓
Hi High (pH 8-9.5) 3.40 5.73 -8.66 1 4 0 40 285.343 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(4-methoxyphenyl)ethanamine (1S)-N-(1,3-benzodioxol-5-ylmeth…

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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) 3.40 6.98 -51.82 2 4 1 44 286.351 5 ↓
Hi High (pH 8-9.5) 3.40 5.7 -7.37 1 4 0 40 285.343 5 ↓

Analogs

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Popular Name: (1R)-N-(1,3-benzodioxol-5-ylmethyl)-1-(3-methoxyphenyl)ethanamine (1R)-N-(1,3-benzodioxol-5-ylmeth…

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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) 3.38 6.98 -50.56 2 4 1 44 286.351 5 ↓
Hi High (pH 8-9.5) 3.38 5.73 -8.77 1 4 0 40 285.343 5 ↓

Analogs

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Popular Name: (1S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(3-methoxyphenyl)ethanamine (1S)-N-(1,3-benzodioxol-5-ylmeth…

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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) 3.38 6.98 -50.02 2 4 1 44 286.351 5 ↓
Hi High (pH 8-9.5) 3.38 5.71 -7.3 1 4 0 40 285.343 5 ↓

Analogs

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Popular Name: 4-[(1,3-benzodioxol-5-ylmethylamino)methyl]benzonitrile 4-[(1,3-benzodioxol-5-ylmethylam…

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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 7.29 -63.96 2 4 1 59 267.308 4 ↓
Hi High (pH 8-9.5) 2.54 5.87 -10.62 1 4 0 54 266.3 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(1R)-1-(1,3-benzodioxol-5-ylmethylamino)propyl]phenol 4-[(1R)-1-(1,3-benzodioxol-5-ylm…

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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 5.36 -53.63 3 4 1 55 286.351 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(1S)-1-(1,3-benzodioxol-5-ylmethylamino)propyl]phenol 4-[(1S)-1-(1,3-benzodioxol-5-ylm…

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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 5.39 -52.61 3 4 1 55 286.351 5 ↓

Analogs

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Popular Name: (1R)-N-(1,3-benzodioxol-5-ylmethyl)-1-(4-fluorophenyl)propan-1-amine (1R)-N-(1,3-benzodioxol-5-ylmeth…

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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) 3.11 8.46 -51.91 2 3 1 35 288.342 5 ↓
Hi High (pH 8-9.5) 3.11 7.35 -7.48 1 3 0 30 287.334 5 ↓

Parameters Provided:

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Structural Results Found: (before additional filtering)

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