2-(2-phenylethyl)-1H-1,3-benzodiazol-5-amine

• ChemBase ID: 10975
• Molecular Formular: C15H15N3
• Molecular Mass: 237.2997
• Monoisotopic Mass: 237.1265975
• SMILES: n1c([nH]c2c1cc(N)cc2)CCc1ccccc1
• Canonical SMILES: Nc1ccc2c(c1)nc([nH]2)CCc1ccccc1
• InChI: InChI=1S/C15H15N3/c16-12-7-8-13-14(10-12)18-15(17-13)9-6-11-4-2-1-3-5-11/h1-5,7-8,10H,6,9,16H2,(H,17,18)
• InChIKey: DSEGXNNENRPZAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-phenylethyl)-1H-1,3-benzodiazol-5-amine
• IUPAC Traditional name: 2-(2-phenylethyl)-1H-1,3-benzodiazol-5-amine
• Synonyms: 2-Phenethyl-1H-benzoimidazol-5-ylamine

Database IDs

• MDL Number: MFCD00608326
• PubChem SID: 160974282
• PubChem CID: 763058

CALCULATED PROPERTIES

• Acid pKa: 13.509168
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.4694602
• LogD (pH = 7.4): 2.395832
• Log P: 2.8325512
• Molar Refractivity: 73.4325 cm^3
• Polarizability: 28.972347 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false