[1-(aminomethyl)cyclohexyl]methanol hydrochloride

• ChemBase ID: 235959
• Molecular Formular: C8H18ClNO
• Molecular Mass: 179.68762
• Monoisotopic Mass: 179.10769188
• SMILES: C1(CN)(CO)CCCCC1.Cl
• Canonical SMILES: NCC1(CO)CCCCC1.Cl
• InChI: InChI=1S/C8H17NO.ClH/c9-6-8(7-10)4-2-1-3-5-8;/h10H,1-7,9H2;1H
• InChIKey: LCMHDIHWMJFACW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(aminomethyl)cyclohexyl]methanol hydrochloride
• IUPAC Traditional name: [1-(aminomethyl)cyclohexyl]methanol hydrochloride
• Synonyms: [1-(aminomethyl)cyclohexyl]methanol hydrochloride

Database IDs

• MDL Number: MFCD13176552
• PubChem SID: 164291869
• PubChem CID: 67800019

CALCULATED PROPERTIES

• Acid pKa: 15.072175
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.4060361
• LogD (pH = 7.4): -1.5019186
• Log P: 0.5860541
• Molar Refractivity: 41.8366 cm^3
• Polarizability: 16.88203 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.154

Product Information

• Purity: 95%