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

• ChemBase ID: 191040
• Molecular Formular: C28H35NO2
• Molecular Mass: 417.583
• Monoisotopic Mass: 417.26677937
• SMILES: c1(C(c2ccccc2)CCNCc2ccc(OC(C)C)cc2)ccc(OC(C)C)cc1
• Canonical SMILES: CC(Oc1ccc(cc1)CNCCC(c1ccc(cc1)OC(C)C)c1ccccc1)C
• InChI: InChI=1S/C28H35NO2/c1-21(2)30-26-14-10-23(11-15-26)20-29-19-18-28(24-8-6-5-7-9-24)25-12-16-27(17-13-25)31-22(3)4/h5-17,21-22,28-29H,18-20H2,1-4H3
• InChIKey: WHJQRCMYEWBSAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246950
• PubChem CID: 3558283

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4284341
• LogD (pH = 7.4): 4.209153
• Log P: 6.6415443
• Molar Refractivity: 129.1794 cm^3
• Polarizability: 50.812786 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds