benzyl({2-[(4R)-2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]ethyl})amine

• ChemBase ID: 187359
• Molecular Formular: C24H33NO
• Molecular Mass: 351.52492
• Monoisotopic Mass: 351.25621468
• SMILES: [C@@]1(c2ccc(cc2)C)(CC(OCC1)(CC)C)CCNCc1ccccc1
• Canonical SMILES: CCC1(C)OCC[C@@](C1)(CCNCc1ccccc1)c1ccc(cc1)C
• InChI: InChI=1S/C24H33NO/c1-4-23(3)19-24(15-17-26-23,22-12-10-20(2)11-13-22)14-16-25-18-21-8-6-5-7-9-21/h5-13,25H,4,14-19H2,1-3H3/t23?,24-/m1/s1
• InChIKey: ZIRNGNXKDWRMQW-XMMISQBUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl({2-[(4R)-2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]ethyl})amine
• IUPAC Traditional name: benzyl({2-[(4R)-2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]ethyl})amine

Database IDs

• PubChem SID: 164243269
• PubChem CID: 16396804

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.267917
• LogD (pH = 7.4): 2.9699087
• Log P: 5.486943
• Molar Refractivity: 110.4698 cm^3
• Polarizability: 43.436195 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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