3-amino-N-(propan-2-yl)cyclohexane-1-carboxamide

• ChemBase ID: 275829
• Molecular Formular: C10H20N2O
• Molecular Mass: 184.2786
• Monoisotopic Mass: 184.15756327
• SMILES: C(=O)(NC(C)C)C1CC(N)CCC1
• Canonical SMILES: NC1CCCC(C1)C(=O)NC(C)C
• InChI: InChI=1S/C10H20N2O/c1-7(2)12-10(13)8-4-3-5-9(11)6-8/h7-9H,3-6,11H2,1-2H3,(H,12,13)
• InChIKey: NMIFPUMLJRWMFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-(propan-2-yl)cyclohexane-1-carboxamide
• IUPAC Traditional name: 3-amino-N-isopropylcyclohexane-1-carboxamide
• Synonyms: 3-amino-N-(propan-2-yl)cyclohexane-1-carboxamide

Database IDs

• MDL Number: MFCD09814216
• PubChem SID: 164331739
• PubChem CID: 18071391

CALCULATED PROPERTIES

• H Donor: 2
• LogD (pH = 5.5): -2.4378548
• LogD (pH = 7.4): -2.0340004
• Log P: 0.5866726
• Molar Refractivity: 53.0592 cm^3
• Polarizability: 21.152966 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 16.212719
• H Acceptors: 2

PROPERTIES

Physical Property

• Melting Point: 126 - 128°C
• Hydrophobicity(logP): 0.654

Product Information

• Purity: 95%