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

• ChemBase ID: 803459
• Molecular Formular: C8H15N3
• Molecular Mass: 153.2248
• Monoisotopic Mass: 153.1265975
• SMILES: C(Cc1[nH]cc(n1)C(C)C)N
• Canonical SMILES: NCCc1[nH]cc(n1)C(C)C
• InChI: InChI=1S/C8H15N3/c1-6(2)7-5-10-8(11-7)3-4-9/h5-6H,3-4,9H2,1-2H3,(H,10,11)
• InChIKey: LMGLBBRKGKLTGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(propan-2-yl)-1H-imidazol-2-yl]ethan-1-amine
• IUPAC Traditional name: 2-(4-isopropyl-1H-imidazol-2-yl)ethanamine
• Synonyms: 2-(4-ISOPROPYL-1H-IMIDAZOL-2-YL)ETHANAMINE

CALCULATED PROPERTIES

• Acid pKa: 14.767782
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.232724
• LogD (pH = 7.4): -1.5946072
• Log P: 0.66561574
• Molar Refractivity: 45.3055 cm^3
• Polarizability: 17.720474 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%