benzyl({2-[4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl})amine

• ChemBase ID: 186992
• Molecular Formular: C23H31NO2
• Molecular Mass: 353.49774
• Monoisotopic Mass: 353.23547924
• SMILES: C1(c2c(OC)cccc2)(CC(OCC1)(C)C)CCNCc1ccccc1
• Canonical SMILES: COc1ccccc1C1(CCNCc2ccccc2)CCOC(C1)(C)C
• InChI: InChI=1S/C23H31NO2/c1-22(2)18-23(14-16-26-22,20-11-7-8-12-21(20)25-3)13-15-24-17-19-9-5-4-6-10-19/h4-12,24H,13-18H2,1-3H3
• InChIKey: SYGFEMKESHDRBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl({2-[4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl})amine
• IUPAC Traditional name: benzyl({2-[4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl})amine

Database IDs

• PubChem SID: 164242902
• PubChem CID: 3753648

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0770323
• LogD (pH = 7.4): 1.8172865
• Log P: 4.293328
• Molar Refractivity: 107.3678 cm^3
• Polarizability: 42.305946 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds