4-amino-N,3-dimethylbenzamide

• ChemBase ID: 257616
• Molecular Formular: C9H12N2O
• Molecular Mass: 164.20438
• Monoisotopic Mass: 164.09496301
• SMILES: C(=O)(c1cc(c(cc1)N)C)NC
• Canonical SMILES: CNC(=O)c1ccc(c(c1)C)N
• InChI: InChI=1S/C9H12N2O/c1-6-5-7(9(12)11-2)3-4-8(6)10/h3-5H,10H2,1-2H3,(H,11,12)
• InChIKey: NXJKKMUCCPHXMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N,3-dimethylbenzamide
• IUPAC Traditional name: 4-amino-N,3-dimethylbenzamide
• Synonyms: 4-amino-N,3-dimethylbenzamide

Database IDs

• CAS Number: 926263-13-0
• MDL Number: MFCD09043972
• PubChem SID: 164313526
• PubChem CID: 16771667

CALCULATED PROPERTIES

• Acid pKa: 15.7655
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.7294758
• LogD (pH = 7.4): 0.732025
• Log P: 0.73205763
• Molar Refractivity: 49.7747 cm^3
• Polarizability: 17.903627 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.403

Product Information

• Purity: 95%