N-{3-[2-(pyrrolidin-1-yl)ethynyl]phenyl}acetamide

• ChemBase ID: 92967
• Molecular Formular: C14H16N2O
• Molecular Mass: 228.28964
• Monoisotopic Mass: 228.12626314
• SMILES: N1(C#Cc2cccc(c2)NC(=O)C)CCCC1
• Canonical SMILES: CC(=O)Nc1cccc(c1)C#CN1CCCC1
• InChI: InChI=1S/C14H16N2O/c1-12(17)15-14-6-4-5-13(11-14)7-10-16-8-2-3-9-16/h4-6,11H,2-3,8-9H2,1H3,(H,15,17)
• InChIKey: PQNYPOJVTGMCIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[2-(pyrrolidin-1-yl)ethynyl]phenyl}acetamide
• IUPAC Traditional name: N-{3-[2-(pyrrolidin-1-yl)ethynyl]phenyl}acetamide
• Synonyms: N-{3-[(Pyrrolidin-1-yl)ethynyl]phenyl}acetamide; 3'-[(Pyrrolidin-1-yl)ethynyl]acetanilide 95%

Database IDs

• MDL Number: MFCD06659620
• PubChem SID: 162079665
• PubChem CID: 4980281

CALCULATED PROPERTIES

• Acid pKa: 14.11159
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5125444
• LogD (pH = 7.4): 1.7907766
• Log P: 1.9043
• Molar Refractivity: 66.3427 cm^3
• Polarizability: 25.55371 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127-128°C

Safety Information

• Storage Warning: Harmful/Irritant