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

• ChemBase ID: 192760
• Molecular Formular: C26H30ClNO2
• Molecular Mass: 423.9749
• Monoisotopic Mass: 423.19650689
• SMILES: c1(C(c2ccc(OC(C)C)cc2)CCNCc2ccc(Cl)cc2)c(OC)cccc1
• Canonical SMILES: COc1ccccc1C(c1ccc(cc1)OC(C)C)CCNCc1ccc(cc1)Cl
• InChI: InChI=1S/C26H30ClNO2/c1-19(2)30-23-14-10-21(11-15-23)24(25-6-4-5-7-26(25)29-3)16-17-28-18-20-8-12-22(27)13-9-20/h4-15,19,24,28H,16-18H2,1-3H3
• InChIKey: FKTHLJZZSTWDLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248670
• PubChem CID: 3786220

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2652256
• LogD (pH = 7.4): 4.113826
• Log P: 6.4722056
• Molar Refractivity: 124.8168 cm^3
• Polarizability: 48.930454 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