3-amino-N,4-dimethylbenzamide

• ChemBase ID: 144119
• Molecular Formular: C9H12N2O
• Molecular Mass: 164.20438
• Monoisotopic Mass: 164.09496301
• SMILES: Cc1ccc(cc1N)C(=O)NC
• Canonical SMILES: CNC(=O)c1ccc(c(c1)N)C
• InChI: InChI=1S/C9H12N2O/c1-6-3-4-7(5-8(6)10)9(12)11-2/h3-5H,10H2,1-2H3,(H,11,12)
• InChIKey: NXFCCUBWWTWZGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 54884-19-4
• MDL Number: MFCD09045349
• PubChem SID: 162238336
• PubChem CID: 12607973

CALCULATED PROPERTIES

• Log P: 0.73205763
• Molar Refractivity: 49.7747 cm^3
• Polarizability: 17.904371 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 15.30371
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.73011297
• LogD (pH = 7.4): 0.7320331

PROPERTIES

Physical Property

• Melting Point: 167 - 169°C
• Hydrophobicity(logP): 0.403

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C9H12N2O

DETAILS

Sigma Aldrich - CBR00280

Other Notes
Please note that Sigma-Aldrich does not collect analytical data for AldrichCPR products and that all sales are final.All AldrichCPR products, and other building blocks or screening compounds that are part of this collection, are also available as custom packaged libraries - for more details about this service or for further information on this product, please contact us at AldrichCPR@sial.com.
Legal Information
Product of ChemBridge Corp.