{2-[4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl}[(1S)-1-phenylethyl]amine

• ChemBase ID: 186643
• Molecular Formular: C24H33NO2
• Molecular Mass: 367.52432
• Monoisotopic Mass: 367.2511293
• SMILES: C1(c2c(OC)cccc2)(CC(OCC1)(C)C)CCN[C@H](c1ccccc1)C
• Canonical SMILES: COc1ccccc1C1(CCN[C@H](c2ccccc2)C)CCOC(C1)(C)C
• InChI: InChI=1S/C24H33NO2/c1-19(20-10-6-5-7-11-20)25-16-14-24(15-17-27-23(2,3)18-24)21-12-8-9-13-22(21)26-4/h5-13,19,25H,14-18H2,1-4H3/t19-,24?/m0/s1
• InChIKey: KPEPVCCCQXCJGC-XGLRFROISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl}[(1S)-1-phenylethyl]amine
• IUPAC Traditional name: {2-[4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl}[(1S)-1-phenylethyl]amine

Database IDs

• PubChem SID: 164242553
• PubChem CID: 16396626

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4892915
• LogD (pH = 7.4): 2.1672816
• Log P: 4.709903
• Molar Refractivity: 111.7866 cm^3
• Polarizability: 44.151585 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: 2 Diastereomers
• Classification: Derivatives & analogs of Natural Compounds