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

• ChemBase ID: 186857
• Molecular Formular: C24H33NO2
• Molecular Mass: 367.52432
• Monoisotopic Mass: 367.2511293
• SMILES: C1(c2ccc(cc2)OC)(CC(OCC1)(C)C)CCN[C@H](c1ccccc1)C
• Canonical SMILES: COc1ccc(cc1)C1(CCN[C@H](c2ccccc2)C)CCOC(C1)(C)C
• InChI: InChI=1S/C24H33NO2/c1-19(20-8-6-5-7-9-20)25-16-14-24(15-17-27-23(2,3)18-24)21-10-12-22(26-4)13-11-21/h5-13,19,25H,14-18H2,1-4H3/t19-,24?/m0/s1
• InChIKey: ILBAKKLPGWDQKA-XGLRFROISA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242767
• PubChem CID: 16396678

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4868543
• LogD (pH = 7.4): 2.1249328
• Log P: 4.709903
• Molar Refractivity: 111.7866 cm^3
• Polarizability: 44.149982 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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