2,2-dimethyl-4-{[(4-methylcyclohexyl)amino]methyl}oxan-4-ol

• ChemBase ID: 203244
• Molecular Formular: C15H29NO2
• Molecular Mass: 255.39626
• Monoisotopic Mass: 255.21982917
• SMILES: C1(CC(OCC1)(C)C)(CNC1CCC(CC1)C)O
• Canonical SMILES: CC1CCC(CC1)NCC1(O)CCOC(C1)(C)C
• InChI: InChI=1S/C15H29NO2/c1-12-4-6-13(7-5-12)16-11-15(17)8-9-18-14(2,3)10-15/h12-13,16-17H,4-11H2,1-3H3
• InChIKey: DHVWPBKPFMWJGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-4-{[(4-methylcyclohexyl)amino]methyl}oxan-4-ol
• IUPAC Traditional name: 2,2-dimethyl-4-{[(4-methylcyclohexyl)amino]methyl}oxan-4-ol

Database IDs

• PubChem SID: 164259154
• PubChem CID: 3763777

CALCULATED PROPERTIES

• Acid pKa: 14.255198
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4496697
• LogD (pH = 7.4): -1.0990725
• Log P: 1.7854156
• Molar Refractivity: 73.9706 cm^3
• Polarizability: 29.737045 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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