4-(aminomethyl)cyclohexan-1-ol hydrochloride

• ChemBase ID: 239167
• Molecular Formular: C7H16ClNO
• Molecular Mass: 165.66104
• Monoisotopic Mass: 165.09204182
• SMILES: Cl.C1(CCC(CC1)CN)O
• Canonical SMILES: NCC1CCC(CC1)O.Cl
• InChI: InChI=1S/C7H15NO.ClH/c8-5-6-1-3-7(9)4-2-6;/h6-7,9H,1-5,8H2;1H
• InChIKey: DWWWGZSFABKRSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(aminomethyl)cyclohexan-1-ol hydrochloride
• IUPAC Traditional name: 4-(aminomethyl)cyclohexan-1-ol hydrochloride
• Synonyms: 4-(aminomethyl)cyclohexan-1-ol hydrochloride

Database IDs

• MDL Number: MFCD22378685
• PubChem SID: 164295077
• PubChem CID: 66699718

CALCULATED PROPERTIES

• Acid pKa: 18.082466
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.9221818
• LogD (pH = 7.4): -2.5112164
• Log P: 0.10210588
• Molar Refractivity: 37.3333 cm^3
• Polarizability: 15.038956 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.101

Product Information

• Purity: 95%