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

• ChemBase ID: 187201
• Molecular Formular: C24H26ClNO3
• Molecular Mass: 411.92114
• Monoisotopic Mass: 411.16012138
• SMILES: c1(C(c2c(OC)cccc2)CCNCc2ccccc2)cc2c(OCO2)cc1.Cl
• Canonical SMILES: COc1ccccc1C(c1ccc2c(c1)OCO2)CCNCc1ccccc1.Cl
• InChI: InChI=1S/C24H25NO3.ClH/c1-26-22-10-6-5-9-21(22)20(13-14-25-16-18-7-3-2-4-8-18)19-11-12-23-24(15-19)28-17-27-23;/h2-12,15,20,25H,13-14,16-17H2,1H3;1H
• InChIKey: ILMUZIQIOLHIQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243111
• PubChem CID: 2921171

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6601197
• LogD (pH = 7.4): 2.4100451
• Log P: 4.875683
• Molar Refractivity: 110.1483 cm^3
• Polarizability: 43.330437 Å^3
• Polar Surface Area: 39.72 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds