UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(2,4-dimethylphenyl)methanamine N-(2,3-dihydro-1,4-benzodioxin-6…

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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) 3.23 8.7 -47.55 2 3 1 35 284.379 4 ↓
Hi High (pH 8-9.5) 3.23 7.3 -6.57 1 3 0 30 283.371 4 ↓

Analogs

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Popular Name: 4-[(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)methyl]phenol 4-[(2,3-dihydro-1,4-benzodioxin-…

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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) 1.92 4.52 -51.76 3 4 1 55 272.324 4 ↓
Hi High (pH 8-9.5) 1.92 3.11 -10.23 2 4 0 51 271.316 4 ↓

Analogs

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Popular Name: 1-(4-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)methanamine 1-(4-bromophenyl)-N-(2,3-dihydro…

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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) 3.21 8.01 -53.3 2 3 1 35 335.221 4 ↓
Hi High (pH 8-9.5) 3.21 6.6 -6.6 1 3 0 30 334.213 4 ↓

Analogs

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Popular Name: 1-(3-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)methanamine 1-(3-bromophenyl)-N-(2,3-dihydro…

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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 8 -51.58 2 3 1 35 335.221 4 ↓
Hi High (pH 8-9.5) 3.19 6.59 -6.41 1 3 0 30 334.213 4 ↓

Analogs

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Popular Name: N-[(2,4-difluorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine N-[(2,4-difluorophenyl)methyl]-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) 2.66 7.53 -50.32 2 3 1 35 292.305 4 ↓
Hi High (pH 8-9.5) 2.66 6.11 -7.23 1 3 0 30 291.297 4 ↓

Analogs

37997381
37997381

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Popular Name: N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(3-fluorophenyl)methanamine N-(2,3-dihydro-1,4-benzodioxin-6…

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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 7.45 -52.7 2 3 1 35 274.315 4 ↓
Hi High (pH 8-9.5) 2.54 6.04 -7.17 1 3 0 30 273.307 4 ↓

Analogs

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Popular Name: N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(o-tolyl)methanamine N-(2,3-dihydro-1,4-benzodioxin-6…

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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) 2.80 8.04 -47.57 2 3 1 35 270.352 4 ↓
Hi High (pH 8-9.5) 2.80 6.64 -6.48 1 3 0 30 269.344 4 ↓

Analogs

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Popular Name: N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(4-ethylphenyl)methanamine N-(2,3-dihydro-1,4-benzodioxin-6…

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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) 3.32 8.82 -47.81 2 3 1 35 284.379 5 ↓
Hi High (pH 8-9.5) 3.32 7.41 -6.14 1 3 0 30 283.371 5 ↓

Analogs

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Popular Name: 1-(2,6-difluorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)methanamine 1-(2,6-difluorophenyl)-N-(2,3-di…

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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) 2.63 7.45 -41.71 2 3 1 35 292.305 4 ↓
Mid Mid (pH 6-8) 2.63 6.03 -7.36 1 3 0 30 291.297 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3,4-difluorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine N-[(3,4-difluorophenyl)methyl]-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) 2.66 7.51 -59.71 2 3 1 35 292.305 4 ↓
Hi High (pH 8-9.5) 2.66 6.09 -10.44 1 3 0 30 291.297 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)methyl]benzene-1,2-diol 4-[(2,3-dihydro-1,4-benzodioxin-…

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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) 1.44 2.55 -56.35 4 5 1 76 288.323 4 ↓
Hi High (pH 8-9.5) 1.44 1.13 -12.55 3 5 0 71 287.315 4 ↓
Hi High (pH 8-9.5) 1.44 3.34 -80.56 3 5 0 78 287.315 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)methyl]benzonitrile 3-[(2,3-dihydro-1,4-benzodioxin-…

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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 7.77 -59.01 2 4 1 59 281.335 4 ↓
Hi High (pH 8-9.5) 2.13 6.36 -9.44 1 4 0 54 280.327 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)methyl]phenol 2-[(2,3-dihydro-1,4-benzodioxin-…

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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) 2.34 4.88 -54.84 3 4 1 55 272.324 4 ↓
Hi High (pH 8-9.5) 2.34 3.47 -9.29 2 4 0 51 271.316 4 ↓
Hi High (pH 8-9.5) 2.34 5.4 -39.81 2 4 0 58 271.316 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)methyl]benzene-1,3-diol 4-[(2,3-dihydro-1,4-benzodioxin-…

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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 1.74 -48.94 4 5 1 76 288.323 4 ↓
Hi High (pH 8-9.5) 1.84 2.53 -41.26 3 5 0 78 287.315 4 ↓

Analogs

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Popular Name: (1R)-1-(4-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)ethanamine (1R)-1-(4-bromophenyl)-N-(2,3-di…

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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) 3.77 8.79 -50.35 2 3 1 35 349.248 4 ↓
Hi High (pH 8-9.5) 3.77 7.53 -6.46 1 3 0 30 348.24 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(4-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)ethanamine (1S)-1-(4-bromophenyl)-N-(2,3-di…

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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) 3.77 8.79 -50.54 2 3 1 35 349.248 4 ↓
Hi High (pH 8-9.5) 3.77 7.5 -5.84 1 3 0 30 348.24 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(3-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)ethanamine (1R)-1-(3-bromophenyl)-N-(2,3-di…

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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) 3.75 8.78 -49.26 2 3 1 35 349.248 4 ↓
Hi High (pH 8-9.5) 3.75 7.52 -6.35 1 3 0 30 348.24 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(3-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)ethanamine (1S)-1-(3-bromophenyl)-N-(2,3-di…

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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) 3.75 8.79 -48.01 2 3 1 35 349.248 4 ↓
Hi High (pH 8-9.5) 3.75 7.5 -6.36 1 3 0 30 348.24 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(p-tolyl)ethanamine (1R)-N-(2,3-dihydro-1,4-benzodio…

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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 8.84 -45.38 2 3 1 35 284.379 4 ↓
Hi High (pH 8-9.5) 3.41 7.58 -6.3 1 3 0 30 283.371 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(p-tolyl)ethanamine (1S)-N-(2,3-dihydro-1,4-benzodio…

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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 8.83 -45.7 2 3 1 35 284.379 4 ↓
Hi High (pH 8-9.5) 3.41 7.55 -5.71 1 3 0 30 283.371 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-phenyl-propan-1-amine (1R)-N-(2,3-dihydro-1,4-benzodio…

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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) 2.56 8.87 -42.36 2 3 1 35 284.379 5 ↓
Hi High (pH 8-9.5) 2.56 7.81 -5.7 1 3 0 30 283.371 5 ↓

Analogs

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Popular Name: (1S)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-phenyl-propan-1-amine (1S)-N-(2,3-dihydro-1,4-benzodio…

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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) 2.56 8.76 -46.48 2 3 1 35 284.379 5 ↓
Hi High (pH 8-9.5) 2.56 7.47 -5.4 1 3 0 30 283.371 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)ethyl]phenol 4-[(1R)-1-(2,3-dihydro-1,4-benzo…

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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) 2.48 5.3 -49.03 3 4 1 55 286.351 4 ↓
Hi High (pH 8-9.5) 2.48 6.08 -69.93 2 4 0 58 285.343 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)ethyl]phenol 4-[(1S)-1-(2,3-dihydro-1,4-benzo…

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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) 2.48 5.29 -49.26 3 4 1 55 286.351 4 ↓
Hi High (pH 8-9.5) 2.48 6.08 -70.75 2 4 0 58 285.343 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)ethyl]phenol 2-[(1R)-1-(2,3-dihydro-1,4-benzo…

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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 5.42 -44.52 3 4 1 55 286.351 4 ↓
Hi High (pH 8-9.5) 2.90 4.25 -9.34 2 4 0 51 285.343 4 ↓
Hi High (pH 8-9.5) 2.90 6.21 -47.87 2 4 0 58 285.343 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)ethyl]phenol 2-[(1S)-1-(2,3-dihydro-1,4-benzo…

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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 5.43 -44.88 3 4 1 55 286.351 4 ↓
Hi High (pH 8-9.5) 2.90 4.14 -9.17 2 4 0 51 285.343 4 ↓
Hi High (pH 8-9.5) 2.90 6.22 -49.08 2 4 0 58 285.343 4 ↓

Analogs

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Popular Name: (1R)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(2-fluorophenyl)ethanamine (1R)-N-(2,3-dihydro-1,4-benzodio…

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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) 3.08 8.28 -46.15 2 3 1 35 288.342 4 ↓
Hi High (pH 8-9.5) 3.08 7.11 -6.72 1 3 0 30 287.334 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(2-fluorophenyl)ethanamine (1S)-N-(2,3-dihydro-1,4-benzodio…

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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) 3.08 8.29 -46.5 2 3 1 35 288.342 4 ↓
Hi High (pH 8-9.5) 3.08 7.01 -6.5 1 3 0 30 287.334 4 ↓

Analogs

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Popular Name: (1R)-1-(2-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)ethanamine (1R)-1-(2-bromophenyl)-N-(2,3-di…

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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) 3.72 8.72 -45.04 2 3 1 35 349.248 4 ↓
Mid Mid (pH 6-8) 3.72 7.56 -6.11 1 3 0 30 348.24 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(2-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)ethanamine (1S)-1-(2-bromophenyl)-N-(2,3-di…

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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) 3.72 8.68 -45.48 2 3 1 35 349.248 4 ↓
Mid Mid (pH 6-8) 3.72 7.42 -5.87 1 3 0 30 348.24 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)methyl]benzonitrile 4-[(2,3-dihydro-1,4-benzodioxin-…

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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 7.78 -60.84 2 4 1 59 281.335 4 ↓
Hi High (pH 8-9.5) 2.16 6.37 -9.68 1 4 0 54 280.327 4 ↓

Analogs

19880675
19880675
19880678
19880678

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)ethyl]phenol 3-[(1R)-1-(2,3-dihydro-1,4-benzo…

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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 5.29 -51.18 3 4 1 55 286.351 4 ↓
Hi High (pH 8-9.5) 2.46 4.03 -10.11 2 4 0 51 285.343 4 ↓

Analogs

19880675
19880675
19880678
19880678

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)ethyl]phenol 3-[(1S)-1-(2,3-dihydro-1,4-benzo…

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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 5.28 -51.42 3 4 1 55 286.351 4 ↓
Hi High (pH 8-9.5) 2.46 4.01 -9.45 2 4 0 51 285.343 4 ↓

Analogs

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Popular Name: 1-(3-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)methanamine 1-(3-chlorophenyl)-N-(2,3-dihydr…

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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) 3.06 7.9 -51.49 2 3 1 35 290.77 4 ↓
Hi High (pH 8-9.5) 3.06 6.48 -6.51 1 3 0 30 289.762 4 ↓

Analogs

34992059
34992059
3647976
3647976

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Popular Name: 3-[(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)methyl]phenol 3-[(2,3-dihydro-1,4-benzodioxin-…

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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) 1.90 4.52 -49.42 3 4 1 55 272.324 4 ↓
Hi High (pH 8-9.5) 1.90 3.11 -9.91 2 4 0 51 271.316 4 ↓

Analogs

37997381
37997381

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Popular Name: 1-(2-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)methanamine 1-(2-bromophenyl)-N-(2,3-dihydro…

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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) 3.16 7.96 -43.65 2 3 1 35 335.221 4 ↓
Mid Mid (pH 6-8) 3.16 6.54 -6.5 1 3 0 30 334.213 4 ↓

Analogs

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Popular Name: (1R)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(o-tolyl)ethanamine (1R)-N-(2,3-dihydro-1,4-benzodio…

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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) 3.36 8.73 -45.79 2 3 1 35 284.379 4 ↓
Hi High (pH 8-9.5) 3.36 7.57 -6.27 1 3 0 30 283.371 4 ↓

Analogs

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Popular Name: (1S)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(o-tolyl)ethanamine (1S)-N-(2,3-dihydro-1,4-benzodio…

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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) 3.36 8.7 -46.13 2 3 1 35 284.379 4 ↓
Hi High (pH 8-9.5) 3.36 7.43 -5.96 1 3 0 30 283.371 4 ↓

Analogs

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Popular Name: (2R)-N-carbamoyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl-methyl-amino)-2-phenyl-acetamide (2R)-N-carbamoyl-2-(2,3-dihydro-…

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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) 1.21 4.2 -28.36 3 7 0 94 355.394 5 ↓

Analogs

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Popular Name: (2S)-N-carbamoyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl-methyl-amino)-2-phenyl-acetamide (2S)-N-carbamoyl-2-(2,3-dihydro-…

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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) 1.21 4.16 -26.99 3 7 0 94 355.394 5 ↓

Analogs

36668125
36668125

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Popular Name: N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(2-fluorophenyl)-N-methyl-methanamine N-[(6-bromo-2,3-dihydro-1,4-benz…

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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) 3.50 9.99 -35.88 1 3 1 23 367.238 4 ↓
Hi High (pH 8-9.5) 3.50 7.65 -7.1 0 3 0 22 366.23 4 ↓

Analogs

25262568
25262568

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Popular Name: N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(4-methoxyphenyl)methanamine N-[(5-methoxy-2,3-dihydro-1,4-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) 2.44 6.59 -55.52 2 5 1 54 316.377 6 ↓
Hi High (pH 8-9.5) 2.44 5.17 -10.26 1 5 0 49 315.369 6 ↓

Analogs

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Popular Name: N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(2-chlorophenyl)methanamine N-[(5-chloro-2,3-dihydro-1,4-ben…

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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) 3.84 8.38 -46.03 2 3 1 35 325.215 4 ↓
Mid Mid (pH 6-8) 3.84 6.98 -6.46 1 3 0 30 324.207 4 ↓

Analogs

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Popular Name: N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(3-chlorophenyl)methanamine N-[(5-chloro-2,3-dihydro-1,4-ben…

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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) 3.86 8.45 -53.15 2 3 1 35 325.215 4 ↓
Hi High (pH 8-9.5) 3.86 7.09 -7.14 1 3 0 30 324.207 4 ↓

Analogs

25262568
25262568

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Popular Name: 1-(3,4-dimethoxyphenyl)-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]methanamine 1-(3,4-dimethoxyphenyl)-N-[(5-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) 2.03 6.47 -59.02 2 6 1 63 346.403 7 ↓
Hi High (pH 8-9.5) 2.03 5.11 -12.8 1 6 0 58 345.395 7 ↓

Analogs

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Popular Name: (1R)-N-[(4-bromophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine (1R)-N-[(4-bromophenyl)methyl]-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) 3.77 8.77 -51.06 2 3 1 35 349.248 4 ↓
Hi High (pH 8-9.5) 3.77 7.52 -7.01 1 3 0 30 348.24 4 ↓

Analogs

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Popular Name: (1S)-N-[(4-bromophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine (1S)-N-[(4-bromophenyl)methyl]-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) 3.77 8.77 -51.1 2 3 1 35 349.248 4 ↓
Hi High (pH 8-9.5) 3.77 7.5 -5.71 1 3 0 30 348.24 4 ↓

Analogs

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Popular Name: (1R)-N-[(3-bromophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine (1R)-N-[(3-bromophenyl)methyl]-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) 3.75 8.76 -48.99 2 3 1 35 349.248 4 ↓
Mid Mid (pH 6-8) 3.75 7.51 -6.44 1 3 0 30 348.24 4 ↓

Analogs

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Popular Name: (1S)-N-[(3-bromophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine (1S)-N-[(3-bromophenyl)methyl]-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) 3.75 8.76 -49.68 2 3 1 35 349.248 4 ↓
Mid Mid (pH 6-8) 3.75 7.49 -5.7 1 3 0 30 348.24 4 ↓

Analogs

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Popular Name: (1R)-N-[(2-bromophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine (1R)-N-[(2-bromophenyl)methyl]-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) 3.72 8.7 -41.53 2 3 1 35 349.248 4 ↓
Mid Mid (pH 6-8) 3.72 7.39 -7.57 1 3 0 30 348.24 4 ↓

Parameters Provided:

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