[(3,4-dimethoxyphenyl)methyl][3-(2-methoxyphenyl)-3-[4-(propan-2-yloxy)phenyl]propyl]amine

• ChemBase ID: 191205
• Molecular Formular: C28H35NO4
• Molecular Mass: 449.5818
• Monoisotopic Mass: 449.25660861
• SMILES: c1(C(c2ccc(OC(C)C)cc2)CCNCc2cc(c(cc2)OC)OC)c(OC)cccc1
• Canonical SMILES: COc1ccccc1C(c1ccc(cc1)OC(C)C)CCNCc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C28H35NO4/c1-20(2)33-23-13-11-22(12-14-23)24(25-8-6-7-9-26(25)30-3)16-17-29-19-21-10-15-27(31-4)28(18-21)32-5/h6-15,18,20,24,29H,16-17,19H2,1-5H3
• InChIKey: NIOBXJAUQMLYQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3,4-dimethoxyphenyl)methyl][3-(2-methoxyphenyl)-3-[4-(propan-2-yloxy)phenyl]propyl]amine
• IUPAC Traditional name: [(3,4-dimethoxyphenyl)methyl][3-(4-isopropoxyphenyl)-3-(2-methoxyphenyl)propyl]amine

Database IDs

• PubChem SID: 164247115
• PubChem CID: 2964475

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3537533
• LogD (pH = 7.4): 3.2755275
• Log P: 5.552819
• Molar Refractivity: 132.9384 cm^3
• Polarizability: 52.101604 Å^3
• Polar Surface Area: 48.95 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds