(4-tert-butyl-1H-imidazol-2-yl)methanamine

• ChemBase ID: 803448
• Molecular Formular: C8H15N3
• Molecular Mass: 153.2248
• Monoisotopic Mass: 153.1265975
• SMILES: C(N)c1[nH]cc(n1)C(C)(C)C
• Canonical SMILES: NCc1[nH]cc(n1)C(C)(C)C
• InChI: InChI=1S/C8H15N3/c1-8(2,3)6-5-10-7(4-9)11-6/h5H,4,9H2,1-3H3,(H,10,11)
• InChIKey: SWVSTPWBXGBAFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-tert-butyl-1H-imidazol-2-yl)methanamine
• IUPAC Traditional name: (4-tert-butyl-1H-imidazol-2-yl)methanamine
• Synonyms: 1-(4-TERT-BUTYL-1H-IMIDAZOL-2-YL)METHANAMINE

CALCULATED PROPERTIES

• Acid pKa: 13.634127
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.5142355
• LogD (pH = 7.4): 0.17879333
• Log P: 0.9846173
• Molar Refractivity: 45.1071 cm^3
• Polarizability: 17.796844 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%