1-(4-methyl-1H-imidazol-2-yl)ethan-1-amine

• ChemBase ID: 310408
• Molecular Formular: C6H11N3
• Molecular Mass: 125.17164
• Monoisotopic Mass: 125.09529737
• SMILES: n1c([nH]cc1C)C(N)C
• Canonical SMILES: Cc1c[nH]c(n1)C(N)C
• InChI: InChI=1S/C6H11N3/c1-4-3-8-6(9-4)5(2)7/h3,5H,7H2,1-2H3,(H,8,9)
• InChIKey: KLZMGVSSVJMZJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methyl-1H-imidazol-2-yl)ethan-1-amine
• IUPAC Traditional name: 1-(4-methyl-1H-imidazol-2-yl)ethanamine
• Synonyms: 1-(4-methyl-1H-imidazol-2-yl)ethanamine

Database IDs

• CAS Number: 1156884-70-6
• MDL Number: MFCD12105023

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.9132442
• LogD (pH = 7.4): -1.2657783
• Log P: -0.2461549
• Molar Refractivity: 35.8986 cm^3
• Polarizability: 14.112333 Å^3
• Polar Surface Area: 54.7 Å^2