N-(3-methylphenyl)-2-[(prop-2-yn-1-yl)amino]acetamide

• ChemBase ID: 241630
• Molecular Formular: C12H14N2O
• Molecular Mass: 202.25236
• Monoisotopic Mass: 202.11061308
• SMILES: C(#C)CNCC(=O)Nc1cc(ccc1)C
• Canonical SMILES: C#CCNCC(=O)Nc1cccc(c1)C
• InChI: InChI=1S/C12H14N2O/c1-3-7-13-9-12(15)14-11-6-4-5-10(2)8-11/h1,4-6,8,13H,7,9H2,2H3,(H,14,15)
• InChIKey: UQAUOQYVVAMUOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methylphenyl)-2-[(prop-2-yn-1-yl)amino]acetamide
• IUPAC Traditional name: N-(3-methylphenyl)-2-(prop-2-yn-1-ylamino)acetamide
• Synonyms: N-(3-methylphenyl)-2-[(prop-2-yn-1-yl)amino]acetamide

Database IDs

• MDL Number: MFCD11149733
• PubChem SID: 164297540
• PubChem CID: 28563172

CALCULATED PROPERTIES

• Acid pKa: 13.521441
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.37698862
• LogD (pH = 7.4): 1.1848392
• Log P: 1.4609112
• Molar Refractivity: 61.6767 cm^3
• Polarizability: 22.928095 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.69

Product Information

• Purity: 95%