3-amino-N-cyclopropylcyclohexane-1-carboxamide

• ChemBase ID: 274482
• Molecular Formular: C10H18N2O
• Molecular Mass: 182.26272
• Monoisotopic Mass: 182.14191321
• SMILES: C(=O)(NC1CC1)C1CC(N)CCC1
• Canonical SMILES: NC1CCCC(C1)C(=O)NC1CC1
• InChI: InChI=1S/C10H18N2O/c11-8-3-1-2-7(6-8)10(13)12-9-4-5-9/h7-9H,1-6,11H2,(H,12,13)
• InChIKey: WDYXBLPHHBBKKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-cyclopropylcyclohexane-1-carboxamide
• IUPAC Traditional name: 3-amino-N-cyclopropylcyclohexane-1-carboxamide
• Synonyms: 3-amino-N-cyclopropylcyclohexane-1-carboxamide

Database IDs

• MDL Number: MFCD09815713
• PubChem SID: 164330392
• PubChem CID: 18071393

CALCULATED PROPERTIES

• Acid pKa: 16.004383
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.745673
• LogD (pH = 7.4): -2.3418188
• Log P: 0.27885416
• Molar Refractivity: 51.103 cm^3
• Polarizability: 20.424976 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97 - 99°C
• Hydrophobicity(logP): 0.4

Product Information

• Purity: 95%