1-amino-N-methylcyclohexane-1-carboxamide

• ChemBase ID: 60254
• Molecular Formular: C8H16N2O
• Molecular Mass: 156.22544
• Monoisotopic Mass: 156.12626314
• SMILES: C(=O)(C1(N)CCCCC1)NC
• Canonical SMILES: CNC(=O)C1(N)CCCCC1
• InChI: InChI=1S/C8H16N2O/c1-10-7(11)8(9)5-3-2-4-6-8/h2-6,9H2,1H3,(H,10,11)
• InChIKey: FALQUGITXCDROJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 90152-17-3
• MDL Number: MFCD09941633
• PubChem SID: 162025995
• PubChem CID: 24702470

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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false