2-(2-ethyl-1H-imidazol-1-yl)aniline

• ChemBase ID: 31850
• Molecular Formular: C11H13N3
• Molecular Mass: 187.24102
• Monoisotopic Mass: 187.11094743
• SMILES: n1(c(ncc1)CC)c1c(N)cccc1
• Canonical SMILES: CCc1nccn1c1ccccc1N
• InChI: InChI=1S/C11H13N3/c1-2-11-13-7-8-14(11)10-6-4-3-5-9(10)12/h3-8H,2,12H2,1H3
• InChIKey: DZKHUVAAUVIUAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-ethyl-1H-imidazol-1-yl)aniline
• IUPAC Traditional name: 2-(2-ethylimidazol-1-yl)aniline
• Synonyms: 2-(2-Ethyl-imidazol-1-yl)-phenylamine

Database IDs

• MDL Number: MFCD08699293
• PubChem SID: 160995157
• PubChem CID: 19626894

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.2954051
• LogD (pH = 7.4): 1.281193
• Log P: 1.3887
• Molar Refractivity: 67.7744 cm^3
• Polarizability: 22.1819 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false