(1-benzyl-1H-1,3-benzodiazol-2-yl)methanamine

• ChemBase ID: 293445
• Molecular Formular: C15H15N3
• Molecular Mass: 237.2997
• Monoisotopic Mass: 237.1265975
• SMILES: NCc1nc2ccccc2n1Cc1ccccc1
• Canonical SMILES: NCc1nc2c(n1Cc1ccccc1)cccc2
• InChI: InChI=1S/C15H15N3/c16-10-15-17-13-8-4-5-9-14(13)18(15)11-12-6-2-1-3-7-12/h1-9H,10-11,16H2
• InChIKey: VEVDESVNDYRKCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-benzyl-1H-1,3-benzodiazol-2-yl)methanamine
• IUPAC Traditional name: (1-benzyl-1,3-benzodiazol-2-yl)methanamine
• Synonyms: C-(1-BENZYL-1H-BENZOIMIDAZOL-2-YL)-METHYLAMINE; (1-Benzyl-1H-benzo[d]imidazol-2-yl)methanamine

Database IDs

• CAS Number: 20028-36-8
• MDL Number: MFCD03855233
• PubChem SID: 180678976
• PubChem CID: 4988996

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.049155015
• LogD (pH = 7.4): 1.6401112
• Log P: 2.406588
• Molar Refractivity: 72.2782 cm^3
• Polarizability: 29.467737 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%