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

• ChemBase ID: 14680
• Molecular Formular: C15H16ClN3
• Molecular Mass: 273.76064
• Monoisotopic Mass: 273.10327521
• SMILES: c12c(nc([nH]1)CCc1cc(ccc1)N)cccc2.Cl
• Canonical SMILES: Nc1cccc(c1)CCc1nc2c([nH]1)cccc2.Cl
• InChI: InChI=1S/C15H15N3.ClH/c16-12-5-3-4-11(10-12)8-9-15-17-13-6-1-2-7-14(13)18-15;/h1-7,10H,8-9,16H2,(H,17,18);1H
• InChIKey: DLRMTDNHYVWZEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03779907
• PubChem SID: 160977987
• PubChem CID: 11979283

CALCULATED PROPERTIES

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 12.56061
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.09394
• LogD (pH = 7.4): 2.807243
• Log P: 2.8325512
• Molar Refractivity: 73.4325 cm^3
• Polarizability: 28.98006 Å^3
• Polar Surface Area: 54.7 Å^2

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false