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

• ChemBase ID: 190882
• Molecular Formular: C27H33NO2
• Molecular Mass: 403.55642
• Monoisotopic Mass: 403.2511293
• SMILES: c1(C(c2ccccc2)CCNC(c2ccc(cc2)OC)C)ccc(OC(C)C)cc1
• Canonical SMILES: COc1ccc(cc1)C(NCCC(c1ccc(cc1)OC(C)C)c1ccccc1)C
• InChI: InChI=1S/C27H33NO2/c1-20(2)30-26-16-12-24(13-17-26)27(23-8-6-5-7-9-23)18-19-28-21(3)22-10-14-25(29-4)15-11-22/h5-17,20-21,27-28H,18-19H2,1-4H3
• InChIKey: BQZCDFZRTSMLBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246792
• PubChem CID: 3289003

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0665114
• LogD (pH = 7.4): 3.7801132
• Log P: 6.284736
• Molar Refractivity: 124.4308 cm^3
• Polarizability: 48.96595 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