2-amino-3,5,6-trimethylbenzonitrile

• ChemBase ID: 806405
• Molecular Formular: C10H12N2
• Molecular Mass: 160.21568
• Monoisotopic Mass: 160.10004839
• SMILES: c1(c(c(cc(c1C)C)C)N)C#N
• Canonical SMILES: N#Cc1c(C)c(C)cc(c1N)C
• InChI: InChI=1S/C10H12N2/c1-6-4-7(2)10(12)9(5-11)8(6)3/h4H,12H2,1-3H3
• InChIKey: KKLSZUZZQAVVQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3,5,6-trimethylbenzonitrile
• IUPAC Traditional name: 2-amino-3,5,6-trimethylbenzonitrile
• Synonyms: 2-AMINO-3,5,6-TRIMETHYLBENZONITRILE

Database IDs

• CAS Number: 349453-50-5

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.539534
• LogD (pH = 7.4): 2.5406659
• Log P: 2.5406802
• Molar Refractivity: 51.6036 cm^3
• Polarizability: 18.599892 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%