3-(1H-1,3-benzodiazol-1-ylmethyl)aniline

• ChemBase ID: 272856
• Molecular Formular: C14H13N3
• Molecular Mass: 223.27312
• Monoisotopic Mass: 223.11094743
• SMILES: n1(cnc2c1cccc2)Cc1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)Cn1cnc2c1cccc2
• InChI: InChI=1S/C14H13N3/c15-12-5-3-4-11(8-12)9-17-10-16-13-6-1-2-7-14(13)17/h1-8,10H,9,15H2
• InChIKey: PBCMAQMJRXLGTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,3-benzodiazol-1-ylmethyl)aniline
• IUPAC Traditional name: benzimidazole,1-M-aminobenzyl
• Synonyms: 3-(1H-1,3-benzodiazol-1-ylmethyl)aniline

Database IDs

• MDL Number: MFCD09812505
• PubChem SID: 164328766
• PubChem CID: 20119598

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0582736
• LogD (pH = 7.4): 2.3724835
• Log P: 2.3787272
• Molar Refractivity: 69.1782 cm^3
• Polarizability: 27.213129 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168 - 170°C
• Hydrophobicity(logP): 1.872

Product Information

• Purity: 95%