4-[2-(1H-1,3-benzodiazol-2-yl)ethyl]aniline

• ChemBase ID: 13096
• Molecular Formular: C15H15N3
• Molecular Mass: 237.2997
• Monoisotopic Mass: 237.1265975
• SMILES: c1ccc2c(c1)nc([nH]2)CCc1ccc(cc1)N
• Canonical SMILES: Nc1ccc(cc1)CCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C15H15N3/c16-12-8-5-11(6-9-12)7-10-15-17-13-3-1-2-4-14(13)18-15/h1-6,8-9H,7,10,16H2,(H,17,18)
• InChIKey: WRQCBLDRUKMAOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(1H-1,3-benzodiazol-2-yl)ethyl]aniline
• IUPAC Traditional name: 4-[2-(1H-1,3-benzodiazol-2-yl)ethyl]aniline
• Synonyms: 4-[2-(1H-Benzoimidazol-2-yl)-ethyl]-phenylamine

Database IDs

• MDL Number: MFCD00608303
• PubChem SID: 160976403
• PubChem CID: 765839

CALCULATED PROPERTIES

• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 12.561092
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.0893528
• LogD (pH = 7.4): 2.8071575
• Log P: 2.8325512
• Molar Refractivity: 73.4325 cm^3
• Polarizability: 28.979176 Å^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false