N-(3-methylbutan-2-yl)-1H-imidazole-1-carboxamide

• ChemBase ID: 280974
• Molecular Formular: C9H15N3O
• Molecular Mass: 181.2349
• Monoisotopic Mass: 181.12151212
• SMILES: n1(C(=O)NC(C(C)C)C)cncc1
• Canonical SMILES: CC(C(NC(=O)n1cncc1)C)C
• InChI: InChI=1S/C9H15N3O/c1-7(2)8(3)11-9(13)12-5-4-10-6-12/h4-8H,1-3H3,(H,11,13)
• InChIKey: SBJZLABHPUBBKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methylbutan-2-yl)-1H-imidazole-1-carboxamide
• IUPAC Traditional name: N-(3-methylbutan-2-yl)imidazole-1-carboxamide
• Synonyms: N-(1,2-dimethylpropyl)-1H-imidazole-1-carboxamide

Database IDs

• MDL Number: MFCD11099716
• PubChem SID: 180666505
• PubChem CID: 43145407

CALCULATED PROPERTIES

• Acid pKa: 15.425866
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7250158
• LogD (pH = 7.4): 0.72558635
• Log P: 0.7255936
• Molar Refractivity: 50.0195 cm^3
• Polarizability: 19.382475 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.223

Product Information

• Purity: 95%