4-amino-N-methylcyclohexane-1-carboxamide hydrochloride

• ChemBase ID: 264802
• Molecular Formular: C8H17ClN2O
• Molecular Mass: 192.68638
• Monoisotopic Mass: 192.10294085
• SMILES: C(=O)(C1CCC(N)CC1)NC.Cl
• Canonical SMILES: CNC(=O)C1CCC(CC1)N.Cl
• InChI: InChI=1S/C8H16N2O.ClH/c1-10-8(11)6-2-4-7(9)5-3-6;/h6-7H,2-5,9H2,1H3,(H,10,11);1H
• InChIKey: FYYVYRGJCNWVHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-methylcyclohexane-1-carboxamide hydrochloride
• IUPAC Traditional name: 4-amino-N-methylcyclohexane-1-carboxamide hydrochloride
• Synonyms: 4-amino-N-methylcyclohexane-1-carboxamide hydrochloride

Database IDs

• MDL Number: MFCD14705640
• PubChem SID: 164320712
• PubChem CID: 47002288

CALCULATED PROPERTIES

• LogD (pH = 7.4): -2.7575598
• Log P: -0.18671037
• Molar Refractivity: 43.8918 cm^3
• Polarizability: 17.470844 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 16.346361
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.2095501

PROPERTIES

Physical Property

• Melting Point: 181 - 183°C
• Hydrophobicity(logP): -1.034

Product Information

• Purity: 95%