1-amino-4,4-dimethylcyclohexane-1-carboxamide

• ChemBase ID: 244307
• Molecular Formular: C9H18N2O
• Molecular Mass: 170.25202
• Monoisotopic Mass: 170.14191321
• SMILES: C1(C(=O)N)(CCC(CC1)(C)C)N
• Canonical SMILES: NC(=O)C1(N)CCC(CC1)(C)C
• InChI: InChI=1S/C9H18N2O/c1-8(2)3-5-9(11,6-4-8)7(10)12/h3-6,11H2,1-2H3,(H2,10,12)
• InChIKey: SCEKEGZXSWOPCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-4,4-dimethylcyclohexane-1-carboxamide
• IUPAC Traditional name: 1-amino-4,4-dimethylcyclohexane-1-carboxamide
• Synonyms: 1-amino-4,4-dimethylcyclohexane-1-carboxamide

Database IDs

• MDL Number: MFCD20149213
• PubChem SID: 164300217
• PubChem CID: 64417018

CALCULATED PROPERTIES

• Acid pKa: 16.536245
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.1700206
• LogD (pH = 7.4): -0.7067745
• Log P: 0.6600657
• Molar Refractivity: 47.9033 cm^3
• Polarizability: 19.311396 Å^3
• Polar Surface Area: 69.11 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 1.098

Product Information

• Purity: 95%