3-(3-aminophenyl)-N-methylpropanamide

• ChemBase ID: 308818
• Molecular Formular: C10H14N2O
• Molecular Mass: 178.23096
• Monoisotopic Mass: 178.11061308
• SMILES: C(=O)(NC)CCc1cc(N)ccc1
• Canonical SMILES: CNC(=O)CCc1cccc(c1)N
• InChI: InChI=1S/C10H14N2O/c1-12-10(13)6-5-8-3-2-4-9(11)7-8/h2-4,7H,5-6,11H2,1H3,(H,12,13)
• InChIKey: POBPZATWDRHOQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1018542-66-9
• MDL Number: MFCD10022152

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.6126671
• LogD (pH = 7.4): 0.6429698
• Log P: 0.6433703
• Molar Refractivity: 53.3859 cm^3
• Polarizability: 20.040138 Å^3
• Polar Surface Area: 55.12 Å^2