[3-(2H-1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)propyl]({[4-(propan-2-yloxy)phenyl]methyl})amine

• ChemBase ID: 188801
• Molecular Formular: C27H31NO4
• Molecular Mass: 433.53934
• Monoisotopic Mass: 433.22530848
• SMILES: c1(C(c2c(OC)cccc2)CCNCc2ccc(OC(C)C)cc2)cc2c(OCO2)cc1
• Canonical SMILES: COc1ccccc1C(c1ccc2c(c1)OCO2)CCNCc1ccc(cc1)OC(C)C
• InChI: InChI=1S/C27H31NO4/c1-19(2)32-22-11-8-20(9-12-22)17-28-15-14-23(24-6-4-5-7-25(24)29-3)21-10-13-26-27(16-21)31-18-30-26/h4-13,16,19,23,28H,14-15,17-18H2,1-3H3
• InChIKey: VYGPHQDHZIAWRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(2H-1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)propyl]({[4-(propan-2-yloxy)phenyl]methyl})amine
• IUPAC Traditional name: [3-(2H-1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)propyl][(4-isopropoxyphenyl)methyl]amine

Database IDs

• PubChem SID: 164244711
• PubChem CID: 2920841

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.282068
• LogD (pH = 7.4): 3.106042
• Log P: 5.4913945
• Molar Refractivity: 125.7789 cm^3
• Polarizability: 49.51968 Å^3
• Polar Surface Area: 48.95 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: 2 Diastereomers
• Classification: Derivatives & analogs of Natural Compounds