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

• ChemBase ID: 806296
• Molecular Formular: C8H18ClNO
• Molecular Mass: 179.68762
• Monoisotopic Mass: 179.10769188
• SMILES: Cl.C1(C(CCCC1)CN)(O)C
• Canonical SMILES: NCC1CCCCC1(C)O.Cl
• InChI: InChI=1S/C8H17NO.ClH/c1-8(10)5-3-2-4-7(8)6-9;/h7,10H,2-6,9H2,1H3;1H
• InChIKey: PPCAQDFHSSUSTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

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%