4-(1H-1,3-benzodiazol-1-ylmethyl)aniline

• ChemBase ID: 265487
• Molecular Formular: C14H13N3
• Molecular Mass: 223.27312
• Monoisotopic Mass: 223.11094743
• SMILES: n1(cnc2c1cccc2)Cc1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)Cn1cnc2c1cccc2
• InChI: InChI=1S/C14H13N3/c15-12-7-5-11(6-8-12)9-17-10-16-13-3-1-2-4-14(13)17/h1-8,10H,9,15H2
• InChIKey: NONUWTMEUPNZCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-1,3-benzodiazol-1-ylmethyl)aniline
• IUPAC Traditional name: 4-(1,3-benzodiazol-1-ylmethyl)aniline
• Synonyms: 4-(1H-1,3-benzodiazol-1-ylmethyl)aniline

Database IDs

• MDL Number: MFCD09742949
• PubChem SID: 164321397
• PubChem CID: 16796128

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0310616
• LogD (pH = 7.4): 2.3721037
• Log P: 2.3787272
• Molar Refractivity: 69.1782 cm^3
• Polarizability: 27.212265 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177 - 179°C
• Hydrophobicity(logP): 1.872

Product Information

• Purity: 95%