4-[({2-[(4R)-2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]ethyl}amino)methyl]-N,N-dimethylaniline

• ChemBase ID: 186936
• Molecular Formular: C26H38N2O
• Molecular Mass: 394.59272
• Monoisotopic Mass: 394.29841385
• SMILES: [C@@]1(c2ccc(cc2)C)(CC(OCC1)(CC)C)CCNCc1ccc(N(C)C)cc1
• Canonical SMILES: CCC1(C)OCC[C@@](C1)(CCNCc1ccc(cc1)N(C)C)c1ccc(cc1)C
• InChI: InChI=1S/C26H38N2O/c1-6-25(3)20-26(16-18-29-25,23-11-7-21(2)8-12-23)15-17-27-19-22-9-13-24(14-10-22)28(4)5/h7-14,27H,6,15-20H2,1-5H3/t25?,26-/m1/s1
• InChIKey: HJQBQTWMUGNATN-FXDYGKIASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[({2-[(4R)-2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]ethyl}amino)methyl]-N,N-dimethylaniline
• IUPAC Traditional name: 4-[({2-[(4R)-2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]ethyl}amino)methyl]-N,N-dimethylaniline

Database IDs

• PubChem SID: 164242846
• PubChem CID: 16396696

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.330139
• LogD (pH = 7.4): 2.996847
• Log P: 5.594987
• Molar Refractivity: 124.8984 cm^3
• Polarizability: 48.243618 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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