2-amino-3,5-dimethylbenzonitrile

• ChemBase ID: 806406
• Molecular Formular: C9H10N2
• Molecular Mass: 146.1891
• Monoisotopic Mass: 146.08439833
• SMILES: c1(c(c(cc(c1)C)C)N)C#N
• Canonical SMILES: N#Cc1cc(C)cc(c1N)C
• InChI: InChI=1S/C9H10N2/c1-6-3-7(2)9(11)8(4-6)5-10/h3-4H,11H2,1-2H3
• InChIKey: VCWAINGMZPOJFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3,5-dimethylbenzonitrile
• IUPAC Traditional name: 2-amino-3,5-dimethylbenzonitrile
• Synonyms: 2-AMINO-3,5-DIMETHYL-BENZONITRILE

Database IDs

• CAS Number: 146351-93-1

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0265617
• LogD (pH = 7.4): 2.02725
• Log P: 2.0272589
• Molar Refractivity: 46.5624 cm^3
• Polarizability: 16.833332 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%