(1-amino-3,3,5-trimethylcyclohexyl)methanol

• ChemBase ID: 277327
• Molecular Formular: C10H21NO
• Molecular Mass: 171.27984
• Monoisotopic Mass: 171.1623143
• SMILES: C1(CC(CC(C1)C)(C)C)(N)CO
• Canonical SMILES: OCC1(N)CC(C)CC(C1)(C)C
• InChI: InChI=1S/C10H21NO/c1-8-4-9(2,3)6-10(11,5-8)7-12/h8,12H,4-7,11H2,1-3H3
• InChIKey: PYPLUNYMZUDMPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-amino-3,3,5-trimethylcyclohexyl)methanol
• IUPAC Traditional name: (1-amino-3,3,5-trimethylcyclohexyl)methanol
• Synonyms: (1-amino-3,3,5-trimethylcyclohexyl)methanol

Database IDs

• MDL Number: MFCD12827170
• PubChem SID: 164333237
• PubChem CID: 54594611

CALCULATED PROPERTIES

• Acid pKa: 14.783528
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.7401227
• LogD (pH = 7.4): -1.2581835
• Log P: 1.2815636
• Molar Refractivity: 50.6872 cm^3
• Polarizability: 20.570166 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.283

Product Information

• Purity: 95%