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

• ChemBase ID: 190931
• Molecular Formular: C29H37NO2
• Molecular Mass: 431.60958
• Monoisotopic Mass: 431.28242943
• SMILES: c1(C(c2ccc(cc2)C)CCNCc2ccc(OC(C)C)cc2)ccc(OC(C)C)cc1
• Canonical SMILES: Cc1ccc(cc1)C(c1ccc(cc1)OC(C)C)CCNCc1ccc(cc1)OC(C)C
• InChI: InChI=1S/C29H37NO2/c1-21(2)31-27-14-8-24(9-15-27)20-30-19-18-29(25-10-6-23(5)7-11-25)26-12-16-28(17-13-26)32-22(3)4/h6-17,21-22,29-30H,18-20H2,1-5H3
• InChIKey: FRPNQBNPDZCRET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246841
• PubChem CID: 3300516

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9411275
• LogD (pH = 7.4): 4.712953
• Log P: 7.1549654
• Molar Refractivity: 134.2206 cm^3
• Polarizability: 52.5785 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