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

• ChemBase ID: 260040
• Molecular Formular: C8H17ClN2O
• Molecular Mass: 192.68638
• Monoisotopic Mass: 192.10294085
• SMILES: C(=O)(C1(N)CCCCC1)NC.Cl
• Canonical SMILES: CNC(=O)C1(N)CCCCC1.Cl
• InChI: InChI=1S/C8H16N2O.ClH/c1-10-7(11)8(9)5-3-2-4-6-8;/h2-6,9H2,1H3,(H,10,11);1H
• InChIKey: VCCNNAWRVYTBIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12197104
• PubChem SID: 164315950
• PubChem CID: 45791484

CALCULATED PROPERTIES

• Acid pKa: 16.04184
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.5312946
• LogD (pH = 7.4): -1.0648727
• Log P: 0.29667556
• Molar Refractivity: 43.7763 cm^3
• Polarizability: 17.470844 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.326

Product Information

• Purity: 95%