2-(2-aminophenyl)-N-methylacetamide

• ChemBase ID: 256573
• Molecular Formular: C9H12N2O
• Molecular Mass: 164.20438
• Monoisotopic Mass: 164.09496301
• SMILES: C(=O)(Cc1c(N)cccc1)NC
• Canonical SMILES: CNC(=O)Cc1ccccc1N
• InChI: InChI=1S/C9H12N2O/c1-11-9(12)6-7-4-2-3-5-8(7)10/h2-5H,6,10H2,1H3,(H,11,12)
• InChIKey: RWZSFUHBNNZPJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 4103-61-1
• MDL Number: MFCD09045236
• PubChem SID: 164312483
• PubChem CID: 16772909

CALCULATED PROPERTIES

• Acid pKa: 16.185413
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.19224826
• LogD (pH = 7.4): 0.19871847
• Log P: 0.1988016
• Molar Refractivity: 48.7849 cm^3
• Polarizability: 18.19696 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85 - 87°C
• Hydrophobicity(logP): -0.587

Product Information

• Purity: 95%