2-(4-tert-butyl-1H-imidazol-2-yl)ethan-1-amine

• ChemBase ID: 803460
• Molecular Formular: C9H17N3
• Molecular Mass: 167.25138
• Monoisotopic Mass: 167.14224756
• SMILES: C(Cc1[nH]cc(n1)C(C)(C)C)N
• Canonical SMILES: NCCc1[nH]cc(n1)C(C)(C)C
• InChI: InChI=1S/C9H17N3/c1-9(2,3)7-6-11-8(12-7)4-5-10/h6H,4-5,10H2,1-3H3,(H,11,12)
• InChIKey: RWKRVDHYEZOWAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-tert-butyl-1H-imidazol-2-yl)ethan-1-amine
• IUPAC Traditional name: 2-(4-tert-butyl-1H-imidazol-2-yl)ethanamine
• Synonyms: 2-(4-TERT-BUTYL-1H-IMIDAZOL-2-YL)ETHANAMINE

CALCULATED PROPERTIES

• Acid pKa: 14.640711
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.6282954
• LogD (pH = 7.4): -1.031466
• Log P: 1.22163
• Molar Refractivity: 49.8065 cm^3
• Polarizability: 19.563652 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%