4-(aminomethyl)cyclohexane-1-carboxamide hydrochloride

• ChemBase ID: 235080
• Molecular Formular: C8H17ClN2O
• Molecular Mass: 192.68638
• Monoisotopic Mass: 192.10294085
• SMILES: C(=O)(C1CCC(CC1)CN)N.Cl
• Canonical SMILES: NCC1CCC(CC1)C(=O)N.Cl
• InChI: InChI=1S/C8H16N2O.ClH/c9-5-6-1-3-7(4-2-6)8(10)11;/h6-7H,1-5,9H2,(H2,10,11);1H
• InChIKey: NIADQNJCAFYWQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(aminomethyl)cyclohexane-1-carboxamide hydrochloride
• IUPAC Traditional name: 4-(aminomethyl)cyclohexane-1-carboxamide hydrochloride
• Synonyms: 4-(aminomethyl)cyclohexane-1-carboxamide hydrochloride

Database IDs

• MDL Number: MFCD22056366
• PubChem SID: 164290990
• PubChem CID: 13633391

CALCULATED PROPERTIES

• Acid pKa: 16.79305
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.1196637
• LogD (pH = 7.4): -2.7087405
• Log P: -0.0953737
• Molar Refractivity: 43.7259 cm^3
• Polarizability: 17.470844 Å^3
• Polar Surface Area: 69.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 226 - 228°C
• Hydrophobicity(logP): -0.451

Product Information

• Purity: 95%