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

• ChemBase ID: 191177
• Molecular Formular: C28H35NO2
• Molecular Mass: 417.583
• Monoisotopic Mass: 417.26677937
• SMILES: C(c1ccc(OC(C)C)cc1)(c1ccc(cc1)C)CCNC(c1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)C(NCCC(c1ccc(cc1)OC(C)C)c1ccc(cc1)C)C
• InChI: InChI=1S/C28H35NO2/c1-20(2)31-27-16-12-25(13-17-27)28(24-8-6-21(3)7-9-24)18-19-29-22(4)23-10-14-26(30-5)15-11-23/h6-17,20,22,28-29H,18-19H2,1-5H3
• InChIKey: ZQFNXXNYOCDXTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247087
• PubChem CID: 4362576

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.579326
• LogD (pH = 7.4): 4.2841654
• Log P: 6.7981577
• Molar Refractivity: 129.472 cm^3
• Polarizability: 50.731678 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