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

• ChemBase ID: 192166
• Molecular Formular: C27H33NO3
• Molecular Mass: 419.55582
• Monoisotopic Mass: 419.24604392
• SMILES: c1(C(c2ccc(cc2)OC)CCNCc2ccc(OC(C)C)cc2)c(OC)cccc1
• Canonical SMILES: COc1ccc(cc1)C(c1ccccc1OC)CCNCc1ccc(cc1)OC(C)C
• InChI: InChI=1S/C27H33NO3/c1-20(2)31-24-13-9-21(10-14-24)19-28-18-17-25(22-11-15-23(29-3)16-12-22)26-7-5-6-8-27(26)30-4/h5-16,20,25,28H,17-19H2,1-4H3
• InChIKey: IDFLVSYGEYZZGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248076
• PubChem CID: 3730081

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5000286
• LogD (pH = 7.4): 3.3115203
• Log P: 5.7104897
• Molar Refractivity: 126.4752 cm^3
• Polarizability: 49.60481 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