{2-[2,2-dimethyl-4-(4-methylphenyl)oxan-4-yl]ethyl}[(1S)-1-phenylethyl]amine

• ChemBase ID: 187396
• Molecular Formular: C24H33NO
• Molecular Mass: 351.52492
• Monoisotopic Mass: 351.25621468
• SMILES: C1(c2ccc(cc2)C)(CC(OCC1)(C)C)CCN[C@H](c1ccccc1)C
• Canonical SMILES: Cc1ccc(cc1)C1(CCN[C@H](c2ccccc2)C)CCOC(C1)(C)C
• InChI: InChI=1S/C24H33NO/c1-19-10-12-22(13-11-19)24(15-17-26-23(3,4)18-24)14-16-25-20(2)21-8-6-5-7-9-21/h5-13,20,25H,14-18H2,1-4H3/t20-,24?/m0/s1
• InChIKey: XKIIMXKOMFCIEX-QHELBMECSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243306
• PubChem CID: 16396814

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1580832
• LogD (pH = 7.4): 2.7984989
• Log P: 5.3809958
• Molar Refractivity: 110.3646 cm^3
• Polarizability: 43.435734 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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