(4-methyl-1H-imidazol-5-yl)methanamine

• ChemBase ID: 310415
• Molecular Formular: C5H9N3
• Molecular Mass: 111.14506
• Monoisotopic Mass: 111.0796473
• SMILES: c1(c(nc[nH]1)C)CN
• Canonical SMILES: Cc1nc[nH]c1CN
• InChI: InChI=1S/C5H9N3/c1-4-5(2-6)8-3-7-4/h3H,2,6H2,1H3,(H,7,8)
• InChIKey: XPOZILPQFAIBOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-methyl-1H-imidazol-5-yl)methanamine
• IUPAC Traditional name: (5-methyl-3H-imidazol-4-yl)methanamine
• Synonyms: 1-(4-methyl-1H-imidazol-5-yl)methanamine

Database IDs

• CAS Number: 66780-83-4
• MDL Number: MFCD09751153

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -4.1967297
• LogD (pH = 7.4): -2.3926902
• Log P: -0.96808445
• Molar Refractivity: 31.9552 cm^3
• Polarizability: 12.270509 Å^3
• Polar Surface Area: 54.7 Å^2