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

• ChemBase ID: 190750
• Molecular Formular: C27H33NO3
• Molecular Mass: 419.55582
• Monoisotopic Mass: 419.24604392
• SMILES: c1(c(ccc(c1)CNCCC(c1ccc(OC(C)C)cc1)c1ccccc1)OC)OC
• Canonical SMILES: COc1cc(CNCCC(c2ccc(cc2)OC(C)C)c2ccccc2)ccc1OC
• InChI: InChI=1S/C27H33NO3/c1-20(2)31-24-13-11-23(12-14-24)25(22-8-6-5-7-9-22)16-17-28-19-21-10-15-26(29-3)27(18-21)30-4/h5-15,18,20,25,28H,16-17,19H2,1-4H3
• InChIKey: ZWAQPQWYVAMZOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246660
• PubChem CID: 2946052

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5078695
• LogD (pH = 7.4): 3.3984718
• Log P: 5.7104897
• Molar Refractivity: 126.4752 cm^3
• Polarizability: 49.605965 Å^3
• Polar Surface Area: 39.72 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds