3-(2H-1,3-benzodioxol-5-yl)-4-phenylbutan-1-amine

• ChemBase ID: 12833
• Molecular Formular: C17H19NO2
• Molecular Mass: 269.33826
• Monoisotopic Mass: 269.14157885
• SMILES: NCCC(Cc1ccccc1)c1cc2OCOc2cc1
• Canonical SMILES: NCCC(c1ccc2c(c1)OCO2)Cc1ccccc1
• InChI: InChI=1S/C17H19NO2/c18-9-8-15(10-13-4-2-1-3-5-13)14-6-7-16-17(11-14)20-12-19-16/h1-7,11,15H,8-10,12,18H2
• InChIKey: VOIZDQSLTVNUIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-4-phenylbutan-1-amine
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-4-phenylbutan-1-amine
• Synonyms: 3-Benzo[1,3]dioxol-5-yl-4-phenyl-butylamine

Database IDs

• CAS Number: 374759-53-2
• MDL Number: MFCD02058985
• PubChem SID: 160976140
• PubChem CID: 3137719

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.301138
• LogD (pH = 7.4): 0.8294261
• Log P: 3.3208692
• Molar Refractivity: 78.8989 cm^3
• Polarizability: 31.136845 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Rare Derivatives of Natural Compounds