2-[(3-ethynylphenyl)amino]-N-methylacetamide

• ChemBase ID: 265609
• Molecular Formular: C11H12N2O
• Molecular Mass: 188.22578
• Monoisotopic Mass: 188.09496301
• SMILES: C(#C)c1cc(NCC(=O)NC)ccc1
• Canonical SMILES: CNC(=O)CNc1cccc(c1)C#C
• InChI: InChI=1S/C11H12N2O/c1-3-9-5-4-6-10(7-9)13-8-11(14)12-2/h1,4-7,13H,8H2,2H3,(H,12,14)
• InChIKey: OFMVSIDDMSSPIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-ethynylphenyl)amino]-N-methylacetamide
• IUPAC Traditional name: 2-[(3-ethynylphenyl)amino]-N-methylacetamide
• Synonyms: 2-[(3-ethynylphenyl)amino]-N-methylacetamide

Database IDs

• MDL Number: MFCD11149845
• PubChem SID: 164321519
• PubChem CID: 28564110

CALCULATED PROPERTIES

• Acid pKa: 15.554336
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.49132678
• LogD (pH = 7.4): 0.49157286
• Log P: 0.491576
• Molar Refractivity: 54.2276 cm^3
• Polarizability: 20.774761 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127 - 129°C
• Hydrophobicity(logP): 0.807

Product Information

• Purity: 95%