N-{3-[3-(pyrrolidin-1-yl)prop-1-yn-1-yl]phenyl}acetamide

• ChemBase ID: 42729
• Molecular Formular: C15H18N2O
• Molecular Mass: 242.31622
• Monoisotopic Mass: 242.14191321
• SMILES: C(#Cc1cc(NC(=O)C)ccc1)CN1CCCC1
• Canonical SMILES: CC(=O)Nc1cccc(c1)C#CCN1CCCC1
• InChI: InChI=1S/C15H18N2O/c1-13(18)16-15-8-4-6-14(12-15)7-5-11-17-9-2-3-10-17/h4,6,8,12H,2-3,9-11H2,1H3,(H,16,18)
• InChIKey: RVFVIQWXQZSEEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[3-(pyrrolidin-1-yl)prop-1-yn-1-yl]phenyl}acetamide
• IUPAC Traditional name: N-{3-[3-(pyrrolidin-1-yl)prop-1-yn-1-yl]phenyl}acetamide
• Synonyms: N-{3-[3-(1-Pyrrolidinyl)-1-propynyl]-phenyl}acetamide; N-{3-[3-(1-pyrrolidinyl)-1-propynyl]phenyl}acetamide

Database IDs

• MDL Number: MFCD06795473
• PubChem SID: 162047492
• PubChem CID: 2764574

CALCULATED PROPERTIES

• Acid pKa: 14.123711
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.43246263
• LogD (pH = 7.4): 1.3313777
• Log P: 2.0319943
• Molar Refractivity: 72.6366 cm^3
• Polarizability: 27.794357 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127 - 128 °C; 127-128°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%