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

• ChemBase ID: 262340
• Molecular Formular: C10H20N2O
• Molecular Mass: 184.2786
• Monoisotopic Mass: 184.15756327
• SMILES: C(=O)(C1(N)CCCCC1)NC(C)C
• Canonical SMILES: CC(NC(=O)C1(N)CCCCC1)C
• InChI: InChI=1S/C10H20N2O/c1-8(2)12-9(13)10(11)6-4-3-5-7-10/h8H,3-7,11H2,1-2H3,(H,12,13)
• InChIKey: GDDFIVBRLWMPKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09938693
• PubChem SID: 164318250
• PubChem CID: 24699756

CALCULATED PROPERTIES

• Acid pKa: 15.909395
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.7576742
• LogD (pH = 7.4): -0.29089898
• Log P: 1.0700586
• Molar Refractivity: 52.9437 cm^3
• Polarizability: 21.152966 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.164

Product Information

• Purity: 95%