2-(3-aminophenyl)-N-methylacetamide

• ChemBase ID: 123682
• Molecular Formular: C9H12N2O
• Molecular Mass: 164.20438
• Monoisotopic Mass: 164.09496301
• SMILES: C(=O)(Cc1cc(N)ccc1)NC
• Canonical SMILES: CNC(=O)Cc1cccc(c1)N
• InChI: InChI=1S/C9H12N2O/c1-11-9(12)6-7-3-2-4-8(10)5-7/h2-5H,6,10H2,1H3,(H,11,12)
• InChIKey: MKEMWAFRDCOQKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 58730-35-1
• MDL Number: MFCD10022150
• PubChem SID: 162218035
• PubChem CID: 28689656

CALCULATED PROPERTIES

• Acid pKa: 16.182896
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.17204253
• LogD (pH = 7.4): 0.19845414
• Log P: 0.1988016
• Molar Refractivity: 48.7849 cm^3
• Polarizability: 18.196762 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true