[1-(4-chlorophenyl)ethyl][3-(2-methoxyphenyl)-3-[4-(propan-2-yloxy)phenyl]propyl]amine

• ChemBase ID: 191008
• Molecular Formular: C27H32ClNO2
• Molecular Mass: 438.00148
• Monoisotopic Mass: 437.21215695
• SMILES: c1(C(c2ccc(OC(C)C)cc2)CCNC(c2ccc(cc2)Cl)C)c(OC)cccc1
• Canonical SMILES: COc1ccccc1C(c1ccc(cc1)OC(C)C)CCNC(c1ccc(cc1)Cl)C
• InChI: InChI=1S/C27H32ClNO2/c1-19(2)31-24-15-11-22(12-16-24)25(26-7-5-6-8-27(26)30-4)17-18-29-20(3)21-9-13-23(28)14-10-21/h5-16,19-20,25,29H,17-18H2,1-4H3
• InChIKey: RXWYWURDIQKPTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(4-chlorophenyl)ethyl][3-(2-methoxyphenyl)-3-[4-(propan-2-yloxy)phenyl]propyl]amine
• IUPAC Traditional name: [1-(4-chlorophenyl)ethyl][3-(4-isopropoxyphenyl)-3-(2-methoxyphenyl)propyl]amine

Database IDs

• PubChem SID: 164246918
• PubChem CID: 4358331

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.675902
• LogD (pH = 7.4): 4.459402
• Log P: 6.888781
• Molar Refractivity: 129.2356 cm^3
• Polarizability: 50.77527 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds