5-methyl-1-(4-methylphenyl)-1H-1,3-benzodiazol-2-amine

• ChemBase ID: 285382
• Molecular Formular: C15H15N3
• Molecular Mass: 237.2997
• Monoisotopic Mass: 237.1265975
• SMILES: c1(n(c2c(n1)cc(cc2)C)c1ccc(cc1)C)N
• Canonical SMILES: Cc1ccc(cc1)n1c(N)nc2c1ccc(c2)C
• InChI: InChI=1S/C15H15N3/c1-10-3-6-12(7-4-10)18-14-8-5-11(2)9-13(14)17-15(18)16/h3-9H,1-2H3,(H2,16,17)
• InChIKey: XYYFOPBRFCZTSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1-(4-methylphenyl)-1H-1,3-benzodiazol-2-amine
• IUPAC Traditional name: 5-methyl-1-(4-methylphenyl)-1,3-benzodiazol-2-amine
• Synonyms: 5-methyl-1-(4-methylphenyl)-1H-1,3-benzodiazol-2-amine

Database IDs

• MDL Number: MFCD12111882
• PubChem SID: 180670913
• PubChem CID: 43661864

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2688963
• LogD (pH = 7.4): 3.1532052
• Log P: 3.8153
• Molar Refractivity: 84.2182 cm^3
• Polarizability: 29.688984 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162 - 164°C
• Hydrophobicity(logP): 4.386

Product Information

• Purity: 95%