3-(1-ethyl-1H-imidazol-2-yl)aniline

• ChemBase ID: 238716
• Molecular Formular: C11H13N3
• Molecular Mass: 187.24102
• Monoisotopic Mass: 187.11094743
• SMILES: c1(n(ccn1)CC)c1cc(N)ccc1
• Canonical SMILES: CCn1ccnc1c1cccc(c1)N
• InChI: InChI=1S/C11H13N3/c1-2-14-7-6-13-11(14)9-4-3-5-10(12)8-9/h3-8H,2,12H2,1H3
• InChIKey: GTBAGYYVDOVZTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-ethyl-1H-imidazol-2-yl)aniline
• IUPAC Traditional name: 3-(1-ethylimidazol-2-yl)aniline
• Synonyms: 3-(1-ethyl-1H-imidazol-2-yl)aniline

Database IDs

• MDL Number: MFCD09035979
• PubChem SID: 164294626
• PubChem CID: 23009408

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0355886
• LogD (pH = 7.4): 1.6101462
• Log P: 1.6311041
• Molar Refractivity: 68.4601 cm^3
• Polarizability: 22.172104 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.573

Product Information

• Purity: 95%