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

• ChemBase ID: 193054
• Molecular Formular: C25H29Cl2NO4
• Molecular Mass: 478.40806
• Monoisotopic Mass: 477.14736377
• SMILES: c1(cc2c(OCO2)cc1)C(c1ccc(cc1)OC)CCNCc1ccc(cc1)OC.Cl.Cl
• Canonical SMILES: COc1ccc(cc1)CNCCC(c1ccc2c(c1)OCO2)c1ccc(cc1)OC.Cl.Cl
• InChI: InChI=1S/C25H27NO4.2ClH/c1-27-21-8-3-18(4-9-21)16-26-14-13-23(19-5-10-22(28-2)11-6-19)20-7-12-24-25(15-20)30-17-29-24;;/h3-12,15,23,26H,13-14,16-17H2,1-2H3;2*1H
• InChIKey: PEZSFFIJUHMIAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248964
• PubChem CID: 45369475

CALCULATED PROPERTIES

• Log P: 4.718012
• Molar Refractivity: 116.6115 cm^3
• Polarizability: 45.830566 Å^3
• Polar Surface Area: 48.95 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5047323
• LogD (pH = 7.4): 2.2834008

PROPERTIES

Product Information

• Salt Data: 2 HCl
• Classification: Derivatives & analogs of Natural Compounds