1-(3-methylphenyl)-1H-1,3-benzodiazol-5-amine

• ChemBase ID: 5601
• Molecular Formular: C14H13N3
• Molecular Mass: 223.27312
• Monoisotopic Mass: 223.11094743
• SMILES: c1(cc2c(cc1)n(cn2)c1cc(C)ccc1)N
• Canonical SMILES: Nc1ccc2c(c1)ncn2c1cccc(c1)C
• InChI: InChI=1S/C14H13N3/c1-10-3-2-4-12(7-10)17-9-16-13-8-11(15)5-6-14(13)17/h2-9H,15H2,1H3
• InChIKey: VFSVFGIODYZMOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methylphenyl)-1H-1,3-benzodiazol-5-amine
• IUPAC Traditional name: 1-(3-methylphenyl)-1,3-benzodiazol-5-amine
• Synonyms: 1-(3-METHYLPHENYL)-1H-BENZIMIDAZOL-5-AMINE

Database IDs

• PubChem SID: 99444443; 160969029
• PubChem CID: 1510981

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5004823
• LogD (pH = 7.4): 2.353333
• Log P: 2.4386
• Molar Refractivity: 79.7037 cm^3
• Polarizability: 27.929007 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.84
• LOG S: -3.03
• Solubility (Water): 2.08e-01 g/l

DETAILS

DrugBank - DB07972

Drug information: experimental