[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl](benzyl)amine

• ChemBase ID: 128366
• Molecular Formular: C17H19NO2
• Molecular Mass: 269.33826
• Monoisotopic Mass: 269.14157885
• SMILES: c1c2c(ccc1CC(C)NCc1ccccc1)OCO2
• Canonical SMILES: CC(Cc1ccc2c(c1)OCO2)NCc1ccccc1
• InChI: InChI=1S/C17H19NO2/c1-13(18-11-14-5-3-2-4-6-14)9-15-7-8-16-17(10-15)20-12-19-16/h2-8,10,13,18H,9,11-12H2,1H3
• InChIKey: DWLUHTUYTBWOLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(2H-1,3-benzodioxol-5-yl)propan-2-yl](benzyl)amine
• IUPAC Traditional name: [1-(2H-1,3-benzodioxol-5-yl)propan-2-yl](benzyl)amine
• Synonyms: Methylenedioxybenzylamphetamine

Database IDs

• CAS Number: 65033-29-6
• PubChem SID: 162222674
• PubChem CID: 20507314
• Wikipedia Title: Methylenedioxybenzylamphetamine

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.37157845
• LogD (pH = 7.4): 1.1541176
• Log P: 3.5845375
• Molar Refractivity: 78.8593 cm^3
• Polarizability: 31.212938 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true