[4-(propan-2-yl)-1H-imidazol-2-yl]methanamine

• ChemBase ID: 803447
• Molecular Formular: C7H13N3
• Molecular Mass: 139.19822
• Monoisotopic Mass: 139.11094743
• SMILES: C(N)c1[nH]cc(n1)C(C)C
• Canonical SMILES: NCc1[nH]cc(n1)C(C)C
• InChI: InChI=1S/C7H13N3/c1-5(2)6-4-9-7(3-8)10-6/h4-5H,3,8H2,1-2H3,(H,9,10)
• InChIKey: QEGOOMXWHGVBJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(propan-2-yl)-1H-imidazol-2-yl]methanamine
• IUPAC Traditional name: (4-isopropyl-1H-imidazol-2-yl)methanamine
• Synonyms: 1-(4-ISOPROPYL-1H-IMIDAZOL-2-YL)METHANAMINE

CALCULATED PROPERTIES

• Acid pKa: 13.761815
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.0728443
• LogD (pH = 7.4): -0.37844527
• Log P: 0.42860296
• Molar Refractivity: 40.6061 cm^3
• Polarizability: 15.953994 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%