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

• ChemBase ID: 190849
• Molecular Formular: C27H32ClNO
• Molecular Mass: 422.00208
• Monoisotopic Mass: 421.21724233
• SMILES: C(c1ccc(OC(C)C)cc1)(c1ccc(cc1)C)CCNC(c1ccc(cc1)Cl)C
• Canonical SMILES: Cc1ccc(cc1)C(c1ccc(cc1)OC(C)C)CCNC(c1ccc(cc1)Cl)C
• InChI: InChI=1S/C27H32ClNO/c1-19(2)30-26-15-11-24(12-16-26)27(23-7-5-20(3)6-8-23)17-18-29-21(4)22-9-13-25(28)14-10-22/h5-16,19,21,27,29H,17-18H2,1-4H3
• InChIKey: BQCMHIUJKMUBKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246759
• PubChem CID: 3799698

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.34383
• LogD (pH = 7.4): 5.0874434
• Log P: 7.5598736
• Molar Refractivity: 127.8136 cm^3
• Polarizability: 50.049683 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds