2-amino-1-methylcyclohexan-1-ol

• ChemBase ID: 247603
• Molecular Formular: C7H15NO
• Molecular Mass: 129.2001
• Monoisotopic Mass: 129.11536411
• SMILES: C1(C(N)CCCC1)(O)C
• Canonical SMILES: NC1CCCCC1(C)O
• InChI: InChI=1S/C7H15NO/c1-7(9)5-3-2-4-6(7)8/h6,9H,2-5,8H2,1H3
• InChIKey: GOMUTBIHKDUNDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-methylcyclohexan-1-ol
• IUPAC Traditional name: 2-amino-1-methylcyclohexan-1-ol
• Synonyms: 2-amino-1-methylcyclohexan-1-ol

Database IDs

• MDL Number: MFCD19210444
• PubChem SID: 164303513
• PubChem CID: 20365030

CALCULATED PROPERTIES

• Acid pKa: 14.45233
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.6372297
• LogD (pH = 7.4): -2.0462918
• Log P: 0.3794847
• Molar Refractivity: 36.9327 cm^3
• Polarizability: 15.038956 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.626

Product Information

• Purity: 95%