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

• ChemBase ID: 192852
• Molecular Formular: C24H24ClNO3
• Molecular Mass: 409.90526
• Monoisotopic Mass: 409.14447131
• SMILES: c1(C(c2c(OC)cccc2)CCNCc2ccc(Cl)cc2)cc2c(OCO2)cc1
• Canonical SMILES: COc1ccccc1C(c1ccc2c(c1)OCO2)CCNCc1ccc(cc1)Cl
• InChI: InChI=1S/C24H24ClNO3/c1-27-22-5-3-2-4-21(22)20(18-8-11-23-24(14-18)29-16-28-23)12-13-26-15-17-6-9-19(25)10-7-17/h2-11,14,20,26H,12-13,15-16H2,1H3
• InChIKey: DIBYKYGPIBICIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248762
• PubChem CID: 3722714

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2739496
• LogD (pH = 7.4): 3.1345901
• Log P: 5.4797277
• Molar Refractivity: 114.9531 cm^3
• Polarizability: 45.168903 Å^3
• Polar Surface Area: 39.72 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds