4-amino-3,5-dimethylbenzamide

• ChemBase ID: 800857
• Molecular Formular: C9H12N2O
• Molecular Mass: 164.20438
• Monoisotopic Mass: 164.09496301
• SMILES: c1(cc(c(c(c1)C)N)C)C(=O)N
• Canonical SMILES: NC(=O)c1cc(C)c(c(c1)C)N
• InChI: InChI=1S/C9H12N2O/c1-5-3-7(9(11)12)4-6(2)8(5)10/h3-4H,10H2,1-2H3,(H2,11,12)
• InChIKey: GHFMYUFOFXWGBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-3,5-dimethylbenzamide
• IUPAC Traditional name: 4-amino-3,5-dimethylbenzamide
• Synonyms: 4-Amino-3,5-dimethyl-benzamide

Database IDs

• CAS Number: 103796-44-7

CALCULATED PROPERTIES

• Acid pKa: 15.47933
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.0198903
• LogD (pH = 7.4): 1.0217788
• Log P: 1.0218029
• Molar Refractivity: 49.9192 cm^3
• Polarizability: 17.827358 Å^3
• Polar Surface Area: 69.11 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%