[3-(2H-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propyl](benzyl)amine

• ChemBase ID: 192994
• Molecular Formular: C24H25NO3
• Molecular Mass: 375.4602
• Monoisotopic Mass: 375.18344367
• SMILES: c1(cc2c(OCO2)cc1)C(c1ccc(cc1)OC)CCNCc1ccccc1
• Canonical SMILES: COc1ccc(cc1)C(c1ccc2c(c1)OCO2)CCNCc1ccccc1
• InChI: InChI=1S/C24H25NO3/c1-26-21-10-7-19(8-11-21)22(13-14-25-16-18-5-3-2-4-6-18)20-9-12-23-24(15-20)28-17-27-23/h2-12,15,22,25H,13-14,16-17H2,1H3
• InChIKey: SYIISELPZHELBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(2H-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propyl](benzyl)amine
• IUPAC Traditional name: [3-(2H-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propyl](benzyl)amine

Database IDs

• PubChem SID: 164248904
• PubChem CID: 3454605

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6570461
• LogD (pH = 7.4): 2.3647196
• Log P: 4.875683
• Molar Refractivity: 110.1483 cm^3
• Polarizability: 43.329185 Å^3
• Polar Surface Area: 39.72 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds