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

• ChemBase ID: 12832
• Molecular Formular: C16H17NO2
• Molecular Mass: 255.31168
• Monoisotopic Mass: 255.12592879
• SMILES: c1(cc2c(cc1)OCO2)C(c1ccccc1)CCN
• Canonical SMILES: NCCC(c1ccc2c(c1)OCO2)c1ccccc1
• InChI: InChI=1S/C16H17NO2/c17-9-8-14(12-4-2-1-3-5-12)13-6-7-15-16(10-13)19-11-18-15/h1-7,10,14H,8-9,11,17H2
• InChIKey: YAENRSAIJLBRNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 330833-79-9
• MDL Number: MFCD02058015
• PubChem SID: 160976139
• PubChem CID: 3137706

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.14313667
• LogD (pH = 7.4): 0.391693
• Log P: 2.8763006
• Molar Refractivity: 74.2979 cm^3
• Polarizability: 29.36845 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Derivatives & analogs of Natural Compounds