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

• ChemBase ID: 265857
• Molecular Formular: C15H15N3
• Molecular Mass: 237.2997
• Monoisotopic Mass: 237.1265975
• SMILES: n1(cnc2c1cccc2)Cc1ccc(cc1)CN
• Canonical SMILES: NCc1ccc(cc1)Cn1cnc2c1cccc2
• InChI: InChI=1S/C15H15N3/c16-9-12-5-7-13(8-6-12)10-18-11-17-14-3-1-2-4-15(14)18/h1-8,11H,9-10,16H2
• InChIKey: PRJBJHDHYCIYQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09734312
• PubChem SID: 164321767
• PubChem CID: 16787554

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.9447951
• LogD (pH = 7.4): 0.2548944
• Log P: 2.3334217
• Molar Refractivity: 72.9512 cm^3
• Polarizability: 29.464697 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72 - 74°C
• Hydrophobicity(logP): 2.051

Product Information

• Purity: 95%