2-[(4R)-2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]ethan-1-amine

• ChemBase ID: 186602
• Molecular Formular: C17H27NO
• Molecular Mass: 261.40238
• Monoisotopic Mass: 261.20926449
• SMILES: [C@@]1(c2ccc(cc2)C)(CC(OCC1)(CC)C)CCN
• Canonical SMILES: NCC[C@]1(CCOC(C1)(C)CC)c1ccc(cc1)C
• InChI: InChI=1S/C17H27NO/c1-4-16(3)13-17(9-11-18,10-12-19-16)15-7-5-14(2)6-8-15/h5-8H,4,9-13,18H2,1-3H3/t16?,17-/m1/s1
• InChIKey: LSXKXJPDFZUXNV-ZYMOGRSISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4R)-2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]ethan-1-amine
• IUPAC Traditional name: 2-[(4R)-2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]ethanamine

Database IDs

• PubChem SID: 164242512
• PubChem CID: 16396617

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.31040406
• LogD (pH = 7.4): 0.8441704
• Log P: 3.3298895
• Molar Refractivity: 81.0826 cm^3
• Polarizability: 31.956045 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds