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

• ChemBase ID: 193079
• Molecular Formular: C23H22ClNO2
• Molecular Mass: 379.87928
• Monoisotopic Mass: 379.13390663
• SMILES: c1(cc2c(OCO2)cc1)C(c1ccccc1)CCNCc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CNCCC(c1ccc2c(c1)OCO2)c1ccccc1
• InChI: InChI=1S/C23H22ClNO2/c24-20-9-6-17(7-10-20)15-25-13-12-21(18-4-2-1-3-5-18)19-8-11-22-23(14-19)27-16-26-22/h1-11,14,21,25H,12-13,15-16H2
• InChIKey: LEGHNZNZFBQOLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248989
• PubChem CID: 2921730

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4285748
• LogD (pH = 7.4): 3.2579558
• Log P: 5.6373987
• Molar Refractivity: 108.4899 cm^3
• Polarizability: 42.659855 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds