2-(aminomethyl)-1-methylcyclohexan-1-ol

• ChemBase ID: 804643
• Molecular Formular: C8H17NO
• Molecular Mass: 143.22668
• Monoisotopic Mass: 143.13101417
• SMILES: C1(C(CCCC1)CN)(O)C
• Canonical SMILES: NCC1CCCCC1(C)O
• InChI: InChI=1S/C8H17NO/c1-8(10)5-3-2-4-7(8)6-9/h7,10H,2-6,9H2,1H3
• InChIKey: WZVYVHUIYKLCBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(aminomethyl)-1-methylcyclohexan-1-ol
• IUPAC Traditional name: 2-(aminomethyl)-1-methylcyclohexan-1-ol
• Synonyms: CIS-2-AMINOMETHYL-1-METHYL-CYCLOHEXANOL

Database IDs

• CAS Number: 202921-94-6

CALCULATED PROPERTIES

• Acid pKa: 14.7516
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.587768
• LogD (pH = 7.4): -1.9149684
• Log P: 0.42423928
• Molar Refractivity: 41.8727 cm^3
• Polarizability: 16.88203 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%