1-(1H-1,3-benzodiazol-2-yl)-2-phenylethan-1-amine

• ChemBase ID: 28151
• Molecular Formular: C15H15N3
• Molecular Mass: 237.2997
• Monoisotopic Mass: 237.1265975
• SMILES: c1(nc2c([nH]1)cccc2)C(Cc1ccccc1)N
• Canonical SMILES: NC(c1nc2c([nH]1)cccc2)Cc1ccccc1
• InChI: InChI=1S/C15H15N3/c16-12(10-11-6-2-1-3-7-11)15-17-13-8-4-5-9-14(13)18-15/h1-9,12H,10,16H2,(H,17,18)
• InChIKey: XUKFUDAFEGNTRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-1,3-benzodiazol-2-yl)-2-phenylethan-1-amine
• IUPAC Traditional name: 1-(1H-1,3-benzodiazol-2-yl)-2-phenylethanamine
• Synonyms: 1-(1H-Benzimidazol-2-yl)-2-phenylethanamine; 1-(1H-benzo[d]imidazol-2-yl)-2-phenylethanamine

Database IDs

• MDL Number: MFCD02128749
• PubChem SID: 160991458
• PubChem CID: 2771997

CALCULATED PROPERTIES

• Acid pKa: 11.403517
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.06340783
• LogD (pH = 7.4): 1.7091526
• Log P: 2.6835296
• Molar Refractivity: 71.8818 cm^3
• Polarizability: 29.471188 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