3-(4,5-dimethyl-1H-imidazol-2-yl)aniline

• ChemBase ID: 263092
• Molecular Formular: C11H13N3
• Molecular Mass: 187.24102
• Monoisotopic Mass: 187.11094743
• SMILES: n1c([nH]c(c1C)C)c1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)c1[nH]c(c(n1)C)C
• InChI: InChI=1S/C11H13N3/c1-7-8(2)14-11(13-7)9-4-3-5-10(12)6-9/h3-6H,12H2,1-2H3,(H,13,14)
• InChIKey: ZTSRKENYTCXROD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4,5-dimethyl-1H-imidazol-2-yl)aniline
• IUPAC Traditional name: 3-(4,5-dimethyl-1H-imidazol-2-yl)aniline
• Synonyms: 3-(4,5-dimethyl-1H-imidazol-2-yl)aniline

Database IDs

• MDL Number: MFCD08456813
• PubChem SID: 164319002
• PubChem CID: 23009562

CALCULATED PROPERTIES

• Acid pKa: 14.231601
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.40608254
• LogD (pH = 7.4): 1.3252536
• Log P: 1.3815516
• Molar Refractivity: 68.556 cm^3
• Polarizability: 22.094568 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 235 - 237°C
• Hydrophobicity(logP): 1.51

Product Information

• Purity: 95%