2-(4-aminophenyl)-N-methylacetamide

• ChemBase ID: 32208
• Molecular Formular: C9H12N2O
• Molecular Mass: 164.20438
• Monoisotopic Mass: 164.09496301
• SMILES: C(=O)(Cc1ccc(N)cc1)NC
• Canonical SMILES: CNC(=O)Cc1ccc(cc1)N
• InChI: InChI=1S/C9H12N2O/c1-11-9(12)6-7-2-4-8(10)5-3-7/h2-5H,6,10H2,1H3,(H,11,12)
• InChIKey: LDGLZUCCUIXNGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-aminophenyl)-N-methylacetamide
• IUPAC Traditional name: 2-(4-aminophenyl)-N-methylacetamide
• Synonyms: 2-(4-Aminophenyl)-N-methylacetamide

Database IDs

• CAS Number: 32637-62-0
• MDL Number: MFCD09047809
• PubChem SID: 160995515
• PubChem CID: 16775376

CALCULATED PROPERTIES

• Acid pKa: 16.182379
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.16760515
• LogD (pH = 7.4): 0.19839443
• Log P: 0.1988016
• Molar Refractivity: 48.7849 cm^3
• Polarizability: 18.196732 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84 - 86°C
• Hydrophobicity(logP): -0.537

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%