[4-(1H-1,3-benzodiazol-2-yl)phenyl]methanamine

• ChemBase ID: 268838
• Molecular Formular: C14H13N3
• Molecular Mass: 223.27312
• Monoisotopic Mass: 223.11094743
• SMILES: c1(nc2c([nH]1)cccc2)c1ccc(cc1)CN
• Canonical SMILES: NCc1ccc(cc1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C14H13N3/c15-9-10-5-7-11(8-6-10)14-16-12-3-1-2-4-13(12)17-14/h1-8H,9,15H2,(H,16,17)
• InChIKey: CYUNYLCJTMEPPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(1H-1,3-benzodiazol-2-yl)phenyl]methanamine
• IUPAC Traditional name: [4-(1H-1,3-benzodiazol-2-yl)phenyl]methanamine
• Synonyms: [4-(1H-1,3-benzodiazol-2-yl)phenyl]methanamine

Database IDs

• MDL Number: MFCD09809463
• PubChem SID: 164324748
• PubChem CID: 21912592

CALCULATED PROPERTIES

• Acid pKa: 11.506775
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.7070961
• LogD (pH = 7.4): 0.4202215
• Log P: 2.4100428
• Molar Refractivity: 78.5435 cm^3
• Polarizability: 28.42169 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.615

Product Information

• Purity: 95%