N-(3-aminophenyl)-2-methylbenzamide

• ChemBase ID: 22603
• Molecular Formular: C14H14N2O
• Molecular Mass: 226.27376
• Monoisotopic Mass: 226.11061308
• SMILES: C(=O)(Nc1cc(N)ccc1)c1c(C)cccc1
• Canonical SMILES: Nc1cccc(c1)NC(=O)c1ccccc1C
• InChI: InChI=1S/C14H14N2O/c1-10-5-2-3-8-13(10)14(17)16-12-7-4-6-11(15)9-12/h2-9H,15H2,1H3,(H,16,17)
• InChIKey: FSBTYWBFOYSCQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-aminophenyl)-2-methylbenzamide
• IUPAC Traditional name: N-(3-aminophenyl)-2-methylbenzamide
• Synonyms: N-(3-Aminophenyl)-2-methylbenzamide

Database IDs

• MDL Number: MFCD00297696
• PubChem SID: 160985910
• PubChem CID: 721123

CALCULATED PROPERTIES

• Acid pKa: 13.045253
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.7383845
• LogD (pH = 7.4): 2.7494817
• Log P: 2.7496262
• Molar Refractivity: 71.3331 cm^3
• Polarizability: 25.850513 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false