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

• ChemBase ID: 265811
• Molecular Formular: C14H13N3
• Molecular Mass: 223.27312
• Monoisotopic Mass: 223.11094743
• SMILES: n1(cnc2c1cccc2)c1ccc(cc1)CN
• Canonical SMILES: NCc1ccc(cc1)n1cnc2c1cccc2
• InChI: InChI=1S/C14H13N3/c15-9-11-5-7-12(8-6-11)17-10-16-13-3-1-2-4-14(13)17/h1-8,10H,9,15H2
• InChIKey: HTWPOADKXAJNEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08699672
• PubChem SID: 164321721
• PubChem CID: 19627293

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6641572
• LogD (pH = 7.4): -0.2947686
• Log P: 1.8718
• Molar Refractivity: 78.4355 cm^3
• Polarizability: 28.430658 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72 - 74°C
• Hydrophobicity(logP): 2.626

Product Information

• Purity: 95%