2-amino-3,5-dimethylbenzamide

• ChemBase ID: 814555
• Molecular Formular: C9H12N2O
• Molecular Mass: 164.20438
• Monoisotopic Mass: 164.09496301
• SMILES: c1(c(c(cc(c1)C)C)N)C(=O)N
• Canonical SMILES: Cc1cc(C)c(c(c1)C(=O)N)N
• InChI: InChI=1S/C9H12N2O/c1-5-3-6(2)8(10)7(4-5)9(11)12/h3-4H,10H2,1-2H3,(H2,11,12)
• InChIKey: LFYFCGYXRRLQMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3,5-dimethylbenzamide
• IUPAC Traditional name: 2-amino-3,5-dimethylbenzamide
• Synonyms: 2-amino-3,5-dimethylbenzamide

Database IDs

• CAS Number: 56934-54-4

CALCULATED PROPERTIES

• Acid pKa: 15.089635
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.6701174
• LogD (pH = 7.4): 1.6717817
• Log P: 1.6718029
• Molar Refractivity: 49.9192 cm^3
• Polarizability: 17.82834 Å^3
• Polar Surface Area: 69.11 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%