(1-amino-4-methylcyclohexyl)methanol hydrochloride

• ChemBase ID: 247221
• Molecular Formular: C8H18ClNO
• Molecular Mass: 179.68762
• Monoisotopic Mass: 179.10769188
• SMILES: C1(N)(CCC(CC1)C)CO.Cl
• Canonical SMILES: OCC1(N)CCC(CC1)C.Cl
• InChI: InChI=1S/C8H17NO.ClH/c1-7-2-4-8(9,6-10)5-3-7;/h7,10H,2-6,9H2,1H3;1H
• InChIKey: ZILPMDYVHAZEHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-amino-4-methylcyclohexyl)methanol hydrochloride
• IUPAC Traditional name: (1-amino-4-methylcyclohexyl)methanol hydrochloride
• Synonyms: (1-amino-4-methylcyclohexyl)methanol hydrochloride

Database IDs

• PubChem SID: 164303131
• PubChem CID: 71758171

CALCULATED PROPERTIES

• Acid pKa: 14.784925
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.3277714
• LogD (pH = 7.4): -1.8607063
• Log P: 0.69449747
• Molar Refractivity: 41.6635 cm^3
• Polarizability: 16.88203 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.245

Product Information

• Purity: 95%