3-amino-N-ethyl-4-methylbenzamide

• ChemBase ID: 258773
• Molecular Formular: C10H14N2O
• Molecular Mass: 178.23096
• Monoisotopic Mass: 178.11061308
• SMILES: C(=O)(c1cc(c(cc1)C)N)NCC
• Canonical SMILES: CCNC(=O)c1ccc(c(c1)N)C
• InChI: InChI=1S/C10H14N2O/c1-3-12-10(13)8-5-4-7(2)9(11)6-8/h4-6H,3,11H2,1-2H3,(H,12,13)
• InChIKey: XPBQHLXMYVRYSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-ethyl-4-methylbenzamide
• IUPAC Traditional name: 3-amino-N-ethyl-4-methylbenzamide
• Synonyms: 3-amino-N-ethyl-4-methylbenzamide

Database IDs

• MDL Number: MFCD09047054
• PubChem SID: 164314683
• PubChem CID: 12607974

CALCULATED PROPERTIES

• Acid pKa: 15.386855
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.0868175
• LogD (pH = 7.4): 1.0888398
• Log P: 1.0888655
• Molar Refractivity: 54.5233 cm^3
• Polarizability: 19.74503 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74 - 76°C
• Hydrophobicity(logP): 0.932

Product Information

• Purity: 95%