N-(4-amino-2-methylphenyl)propanamide

• ChemBase ID: 14207
• Molecular Formular: C10H14N2O
• Molecular Mass: 178.23096
• Monoisotopic Mass: 178.11061308
• SMILES: c1(c(cc(cc1)N)C)NC(=O)CC
• Canonical SMILES: CCC(=O)Nc1ccc(cc1C)N
• InChI: InChI=1S/C10H14N2O/c1-3-10(13)12-9-5-4-8(11)6-7(9)2/h4-6H,3,11H2,1-2H3,(H,12,13)
• InChIKey: XKIFOCOJJXDOAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-amino-2-methylphenyl)propanamide
• IUPAC Traditional name: N-(4-amino-2-methylphenyl)propanamide
• Synonyms: N-(4-Amino-2-methyl-phenyl)-propionamide

Database IDs

• MDL Number: MFCD02224402
• PubChem SID: 160977514
• PubChem CID: 839309

CALCULATED PROPERTIES

• Acid pKa: 16.258911
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.5700815
• LogD (pH = 7.4): 1.5956514
• Log P: 1.5959874
• Molar Refractivity: 55.2895 cm^3
• Polarizability: 19.95131 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