[3-(2,2-dimethyloxan-4-yl)-3-phenylpropyl][(4-methoxyphenyl)methyl]propylamine

• ChemBase ID: 186576
• Molecular Formular: C27H39NO2
• Molecular Mass: 409.60406
• Monoisotopic Mass: 409.29807949
• SMILES: C1(C(CCN(Cc2ccc(cc2)OC)CCC)c2ccccc2)CC(OCC1)(C)C
• Canonical SMILES: CCCN(Cc1ccc(cc1)OC)CCC(C1CCOC(C1)(C)C)c1ccccc1
• InChI: InChI=1S/C27H39NO2/c1-5-17-28(21-22-11-13-25(29-4)14-12-22)18-15-26(23-9-7-6-8-10-23)24-16-19-30-27(2,3)20-24/h6-14,24,26H,5,15-21H2,1-4H3
• InChIKey: RJLPRFHBCYYQNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(2,2-dimethyloxan-4-yl)-3-phenylpropyl][(4-methoxyphenyl)methyl]propylamine
• IUPAC Traditional name: [3-(2,2-dimethyloxan-4-yl)-3-phenylpropyl][(4-methoxyphenyl)methyl]propylamine

Database IDs

• PubChem SID: 164242486
• PubChem CID: 3451869

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5279732
• LogD (pH = 7.4): 3.4434285
• Log P: 5.987247
• Molar Refractivity: 126.6096 cm^3
• Polarizability: 49.69063 Å^3
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Derivatives & analogs of Natural Compounds