1-[(3-methylcyclohexyl)amino]propan-2-ol

• ChemBase ID: 13310
• Molecular Formular: C10H21NO
• Molecular Mass: 171.27984
• Monoisotopic Mass: 171.1623143
• SMILES: C1CC(CC(C1)NCC(C)O)C
• Canonical SMILES: CC(CNC1CCCC(C1)C)O
• InChI: InChI=1S/C10H21NO/c1-8-4-3-5-10(6-8)11-7-9(2)12/h8-12H,3-7H2,1-2H3
• InChIKey: NRPGTWMBGPTPRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-methylcyclohexyl)amino]propan-2-ol
• IUPAC Traditional name: 1-[(3-methylcyclohexyl)amino]propan-2-ol
• Synonyms: 1-(3-Methyl-cyclohexylamino)-propan-2-ol

Database IDs

• MDL Number: MFCD03724646
• PubChem SID: 160976617
• PubChem CID: 3151936

CALCULATED PROPERTIES

• Acid pKa: 15.296256
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.6116693
• LogD (pH = 7.4): -1.1544186
• Log P: 1.6198841
• Molar Refractivity: 50.9673 cm^3
• Polarizability: 20.570166 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false