3-amino-N,N,4-trimethylbenzamide

• ChemBase ID: 258423
• Molecular Formular: C10H14N2O
• Molecular Mass: 178.23096
• Monoisotopic Mass: 178.11061308
• SMILES: C(=O)(c1cc(c(cc1)C)N)N(C)C
• Canonical SMILES: CN(C(=O)c1ccc(c(c1)N)C)C
• InChI: InChI=1S/C10H14N2O/c1-7-4-5-8(6-9(7)11)10(13)12(2)3/h4-6H,11H2,1-3H3
• InChIKey: SPENLBANQJYBEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09736902
• PubChem SID: 164314333
• PubChem CID: 12607983

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9537245
• LogD (pH = 7.4): 0.9557083
• Log P: 0.95573366
• Molar Refractivity: 54.6714 cm^3
• Polarizability: 19.744864 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97 - 99°C
• Hydrophobicity(logP): 0.339

Product Information

• Purity: 95%