1-(1,2-dimethyl-1H-imidazol-5-yl)ethan-1-amine

• ChemBase ID: 803483
• Molecular Formular: C7H13N3
• Molecular Mass: 139.19822
• Monoisotopic Mass: 139.11094743
• SMILES: C(C)(N)c1n(c(nc1)C)C
• Canonical SMILES: CC(c1cnc(n1C)C)N
• InChI: InChI=1S/C7H13N3/c1-5(8)7-4-9-6(2)10(7)3/h4-5H,8H2,1-3H3
• InChIKey: XXZJUBUEHVDRSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,2-dimethyl-1H-imidazol-5-yl)ethan-1-amine
• IUPAC Traditional name: 1-(2,3-dimethylimidazol-4-yl)ethanamine
• Synonyms: 1-(1,2-DIMETHYL-1H-IMIDAZOL-5-YL)ETHANAMINE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.846629
• LogD (pH = 7.4): -1.9603282
• Log P: -0.3361388
• Molar Refractivity: 41.1199 cm^3
• Polarizability: 15.870983 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%