4-({[3-(2-methoxyphenyl)-3-[4-(propan-2-yloxy)phenyl]propyl]amino}methyl)-N,N-dimethylaniline

• ChemBase ID: 190762
• Molecular Formular: C28H36N2O2
• Molecular Mass: 432.59764
• Monoisotopic Mass: 432.2776784
• SMILES: c1(C(c2ccc(OC(C)C)cc2)CCNCc2ccc(N(C)C)cc2)c(OC)cccc1
• Canonical SMILES: COc1ccccc1C(c1ccc(cc1)OC(C)C)CCNCc1ccc(cc1)N(C)C
• InChI: InChI=1S/C28H36N2O2/c1-21(2)32-25-16-12-23(13-17-25)26(27-8-6-7-9-28(27)31-5)18-19-29-20-22-10-14-24(15-11-22)30(3)4/h6-17,21,26,29H,18-20H2,1-5H3
• InChIKey: WYBNNZDNQBJYIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({[3-(2-methoxyphenyl)-3-[4-(propan-2-yloxy)phenyl]propyl]amino}methyl)-N,N-dimethylaniline
• IUPAC Traditional name: 4-({[3-(4-isopropoxyphenyl)-3-(2-methoxyphenyl)propyl]amino}methyl)-N,N-dimethylaniline

Database IDs

• PubChem SID: 164246672
• PubChem CID: 3735979

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.714131
• LogD (pH = 7.4): 3.4127111
• Log P: 5.976205
• Molar Refractivity: 134.4406 cm^3
• Polarizability: 51.930103 Å^3
• Polar Surface Area: 33.73 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds