3-(2-aminophenyl)-N-methylpropanamide

• ChemBase ID: 45296
• Molecular Formular: C10H14N2O
• Molecular Mass: 178.23096
• Monoisotopic Mass: 178.11061308
• SMILES: C(=O)(NC)CCc1c(N)cccc1
• Canonical SMILES: CNC(=O)CCc1ccccc1N
• InChI: InChI=1S/C10H14N2O/c1-12-10(13)7-6-8-4-2-3-5-9(8)11/h2-5H,6-7,11H2,1H3,(H,12,13)
• InChIKey: SXGFVJFXFLKIKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1018506-37-0
• MDL Number: MFCD10022153
• PubChem SID: 162050059
• PubChem CID: 28748913

CALCULATED PROPERTIES

• Acid pKa: 16.332026
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.6351157
• LogD (pH = 7.4): 0.64326537
• Log P: 0.6433703
• Molar Refractivity: 53.3859 cm^3
• Polarizability: 20.040283 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false