N-(3-ethynylphenyl)-2-(methylamino)acetamide hydrochloride

• ChemBase ID: 260452
• Molecular Formular: C11H13ClN2O
• Molecular Mass: 224.68672
• Monoisotopic Mass: 224.07164073
• SMILES: C(#C)c1cc(NC(=O)CNC)ccc1.Cl
• Canonical SMILES: CNCC(=O)Nc1cccc(c1)C#C.Cl
• InChI: InChI=1S/C11H12N2O.ClH/c1-3-9-5-4-6-10(7-9)13-11(14)8-12-2;/h1,4-7,12H,8H2,2H3,(H,13,14);1H
• InChIKey: LNZPICSBABAPAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-ethynylphenyl)-2-(methylamino)acetamide hydrochloride
• IUPAC Traditional name: N-(3-ethynylphenyl)-2-(methylamino)acetamide hydrochloride
• Synonyms: N-(3-ethynylphenyl)-2-(methylamino)acetamide hydrochloride

Database IDs

• MDL Number: MFCD12197211
• PubChem SID: 164316362
• PubChem CID: 45791590

CALCULATED PROPERTIES

• Acid pKa: 13.309758
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.913264
• LogD (pH = 7.4): -0.2309571
• Log P: 0.870242
• Molar Refractivity: 54.2276 cm^3
• Polarizability: 21.15158 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180 - 182°C
• Hydrophobicity(logP): 0.861

Product Information

• Purity: 95%