[3-(2H-1,3-benzodioxol-5-yl)-3-phenylpropyl][(3,4-dimethoxyphenyl)methyl]amine hydrochloride

• ChemBase ID: 186818
• Molecular Formular: C25H28ClNO4
• Molecular Mass: 441.94712
• Monoisotopic Mass: 441.17068606
• SMILES: c1(cc2c(OCO2)cc1)C(c1ccccc1)CCNCc1cc(c(cc1)OC)OC.Cl
• Canonical SMILES: COc1ccc(cc1OC)CNCCC(c1ccc2c(c1)OCO2)c1ccccc1.Cl
• InChI: InChI=1S/C25H27NO4.ClH/c1-27-22-10-8-18(14-24(22)28-2)16-26-13-12-21(19-6-4-3-5-7-19)20-9-11-23-25(15-20)30-17-29-23;/h3-11,14-15,21,26H,12-13,16-17H2,1-2H3;1H
• InChIKey: RBJYECOHUXBXDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(2H-1,3-benzodioxol-5-yl)-3-phenylpropyl][(3,4-dimethoxyphenyl)methyl]amine hydrochloride
• IUPAC Traditional name: [3-(2H-1,3-benzodioxol-5-yl)-3-phenylpropyl][(3,4-dimethoxyphenyl)methyl]amine hydrochloride

Database IDs

• PubChem SID: 164242728
• PubChem CID: 52993489

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5167288
• LogD (pH = 7.4): 2.4193559
• Log P: 4.718012
• Molar Refractivity: 116.6115 cm^3
• Polarizability: 45.832897 Å^3
• Polar Surface Area: 48.95 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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