3-amino-N-cyclohexylpropanamide

• ChemBase ID: 261520
• Molecular Formular: C9H18N2O
• Molecular Mass: 170.25202
• Monoisotopic Mass: 170.14191321
• SMILES: C(=O)(NC1CCCCC1)CCN
• Canonical SMILES: NCCC(=O)NC1CCCCC1
• InChI: InChI=1S/C9H18N2O/c10-7-6-9(12)11-8-4-2-1-3-5-8/h8H,1-7,10H2,(H,11,12)
• InChIKey: OHYOQNYNFIQCLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-cyclohexylpropanamide
• IUPAC Traditional name: 3-amino-N-cyclohexylpropanamide
• Synonyms: 3-amino-N-cyclohexylpropanamide; N~1~-cyclohexyl-beta-alaninamide

Database IDs

• CAS Number: 115012-26-5
• MDL Number: MFCD09726123
• PubChem SID: 164317430
• PubChem CID: 16784326

CALCULATED PROPERTIES

• Acid pKa: 16.187143
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.6285617
• LogD (pH = 7.4): -1.406008
• Log P: 0.30554116
• Molar Refractivity: 48.4359 cm^3
• Polarizability: 19.311396 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 38 - 40°C
• Hydrophobicity(logP): 0.7

Product Information

• Purity: 95%