N-benzyl-1H-1,3-benzodiazol-2-amine

• ChemBase ID: 124131
• Molecular Formular: C14H13N3
• Molecular Mass: 223.27312
• Monoisotopic Mass: 223.11094743
• SMILES: c1(nc2c([nH]1)cccc2)NCc1ccccc1
• Canonical SMILES: c1ccc(cc1)CNc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C14H13N3/c1-2-6-11(7-3-1)10-15-14-16-12-8-4-5-9-13(12)17-14/h1-9H,10H2,(H2,15,16,17)
• InChIKey: FXMPPQGQNSTUGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-1H-1,3-benzodiazol-2-amine
• IUPAC Traditional name: N-benzyl-1H-1,3-benzodiazol-2-amine
• Synonyms: N-benzyl-1H-benzo[d]imidazol-2-amine; (1H-Benzoimidazol-2-yl)-benzyl-amine

Database IDs

• CAS Number: 27185-21-3
• MDL Number: MFCD00182090
• PubChem SID: 162218484
• PubChem CID: 563446

CALCULATED PROPERTIES

• Acid pKa: 12.401886
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.9884946
• LogD (pH = 7.4): 3.015783
• Log P: 3.1410053
• Molar Refractivity: 69.2482 cm^3
• Polarizability: 27.288042 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147 - 149°C
• Hydrophobicity(logP): 3.484

Product Information

• Purity: 95%