N-[2-(2-methylphenyl)ethyl]-1H-imidazole-1-carboxamide

• ChemBase ID: 257475
• Molecular Formular: C13H15N3O
• Molecular Mass: 229.2777
• Monoisotopic Mass: 229.12151212
• SMILES: n1(C(=O)NCCc2c(C)cccc2)cncc1
• Canonical SMILES: Cc1ccccc1CCNC(=O)n1cncc1
• InChI: InChI=1S/C13H15N3O/c1-11-4-2-3-5-12(11)6-7-15-13(17)16-9-8-14-10-16/h2-5,8-10H,6-7H2,1H3,(H,15,17)
• InChIKey: IBYXJGCNZAUOCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-methylphenyl)ethyl]-1H-imidazole-1-carboxamide
• IUPAC Traditional name: N-[2-(2-methylphenyl)ethyl]imidazole-1-carboxamide
• Synonyms: N-[2-(2-methylphenyl)ethyl]-1H-imidazole-1-carboxamide

Database IDs

• MDL Number: MFCD11505450
• PubChem SID: 164313385
• PubChem CID: 39870099

CALCULATED PROPERTIES

• Acid pKa: 15.318778
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5906932
• LogD (pH = 7.4): 1.5912639
• Log P: 1.5912712
• Molar Refractivity: 66.2653 cm^3
• Polarizability: 25.20688 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.003

Product Information

• Purity: 95%