4-(1-methyl-1H-1,3-benzodiazol-2-yl)aniline

• ChemBase ID: 269033
• Molecular Formular: C14H13N3
• Molecular Mass: 223.27312
• Monoisotopic Mass: 223.11094743
• SMILES: c1(nc2c(n1C)cccc2)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)c1nc2c(n1C)cccc2
• InChI: InChI=1S/C14H13N3/c1-17-13-5-3-2-4-12(13)16-14(17)10-6-8-11(15)9-7-10/h2-9H,15H2,1H3
• InChIKey: UDWGXVIDMXDJOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-methyl-1H-1,3-benzodiazol-2-yl)aniline
• IUPAC Traditional name: 4-(1-methyl-1,3-benzodiazol-2-yl)aniline
• Synonyms: 4-(1-methyl-1H-benzimidazol-2-yl)aniline

Database IDs

• MDL Number: MFCD00629027
• PubChem SID: 164324943
• PubChem CID: 1540355

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5124764
• LogD (pH = 7.4): 2.6764708
• Log P: 2.6790245
• Molar Refractivity: 79.6672 cm^3
• Polarizability: 27.91942 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.702

Product Information

• Purity: 95%