3-(cyclohexylamino)-N-methylpropanamide

• ChemBase ID: 24456
• Molecular Formular: C10H20N2O
• Molecular Mass: 184.2786
• Monoisotopic Mass: 184.15756327
• SMILES: C(=O)(CCNC1CCCCC1)NC
• Canonical SMILES: CNC(=O)CCNC1CCCCC1
• InChI: InChI=1S/C10H20N2O/c1-11-10(13)7-8-12-9-5-3-2-4-6-9/h9,12H,2-8H2,1H3,(H,11,13)
• InChIKey: IJCYCRSMCCLDFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(cyclohexylamino)-N-methylpropanamide
• IUPAC Traditional name: 3-(cyclohexylamino)-N-methylpropanamide
• Synonyms: 3-(Cyclohexylamino)-N-methylpropanamide

Database IDs

• MDL Number: MFCD10687343
• PubChem SID: 160987763
• PubChem CID: 11458099

CALCULATED PROPERTIES

• Acid pKa: 16.470406
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.484053
• LogD (pH = 7.4): -1.8312027
• Log P: 0.73812157
• Molar Refractivity: 53.2105 cm^3
• Polarizability: 21.152966 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false