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

• ChemBase ID: 192703
• Molecular Formular: C25H28ClNO
• Molecular Mass: 393.94892
• Monoisotopic Mass: 393.1859422
• SMILES: c1(C(c2ccccc2)CCNCc2ccc(Cl)cc2)ccc(OC(C)C)cc1
• Canonical SMILES: CC(Oc1ccc(cc1)C(c1ccccc1)CCNCc1ccc(cc1)Cl)C
• InChI: InChI=1S/C25H28ClNO/c1-19(2)28-24-14-10-22(11-15-24)25(21-6-4-3-5-7-21)16-17-27-18-20-8-12-23(26)13-9-20/h3-15,19,25,27H,16-18H2,1-2H3
• InChIKey: KNARCFYMUDPYGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248613
• PubChem CID: 4314926

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4199424
• LogD (pH = 7.4): 4.237275
• Log P: 6.629877
• Molar Refractivity: 118.3536 cm^3
• Polarizability: 46.438046 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