1-(aminomethyl)-3-methylcyclohexan-1-ol

• ChemBase ID: 266676
• Molecular Formular: C8H17NO
• Molecular Mass: 143.22668
• Monoisotopic Mass: 143.13101417
• SMILES: C1(CC(CCC1)C)(O)CN
• Canonical SMILES: NCC1(O)CCCC(C1)C
• InChI: InChI=1S/C8H17NO/c1-7-3-2-4-8(10,5-7)6-9/h7,10H,2-6,9H2,1H3
• InChIKey: HCXBYIHIMJUDJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(aminomethyl)-3-methylcyclohexan-1-ol
• IUPAC Traditional name: 1-(aminomethyl)-3-methylcyclohexan-1-ol
• Synonyms: 1-(aminomethyl)-3-methylcyclohexan-1-ol

Database IDs

• MDL Number: MFCD12169417
• PubChem SID: 164322586
• PubChem CID: 43436650

CALCULATED PROPERTIES

• Acid pKa: 14.421096
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.3059776
• LogD (pH = 7.4): -1.4833821
• 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

• Melting Point: 59 - 61°C
• Hydrophobicity(logP): 1.245

Product Information

• Purity: 95%