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

• ChemBase ID: 117078
• Molecular Formular: C12H15N3
• Molecular Mass: 201.2676
• Monoisotopic Mass: 201.1265975
• SMILES: n1c([nH]cc1c1ccc(cc1)C)C(N)C
• Canonical SMILES: Cc1ccc(cc1)c1c[nH]c(n1)C(N)C
• InChI: InChI=1S/C12H15N3/c1-8-3-5-10(6-4-8)11-7-14-12(15-11)9(2)13/h3-7,9H,13H2,1-2H3,(H,14,15)
• InChIKey: BAJSNTLCTIFMQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(4-methylphenyl)-1H-imidazol-2-yl]ethan-1-amine
• IUPAC Traditional name: 1-[4-(4-methylphenyl)-1H-imidazol-2-yl]ethanamine
• Synonyms: {1-[4-(4-methylphenyl)-1H-imidazol-2-yl]ethyl}amine dihydrochloride

Database IDs

• PubChem SID: 162107105
• PubChem CID: 43649870

CALCULATED PROPERTIES

• Acid pKa: 12.94927
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.47427216
• LogD (pH = 7.4): 1.1624887
• Log P: 2.168972
• Molar Refractivity: 61.1125 cm^3
• Polarizability: 25.142155 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.612

Product Information

• Purity: 95+%
• Salt Data: 2 HCl