N-{3-[3-(morpholin-4-yl)prop-1-yn-1-yl]phenyl}acetamide

• ChemBase ID: 42728
• Molecular Formular: C15H18N2O2
• Molecular Mass: 258.31562
• Monoisotopic Mass: 258.13682783
• SMILES: C(#Cc1cc(NC(=O)C)ccc1)CN1CCOCC1
• Canonical SMILES: CC(=O)Nc1cccc(c1)C#CCN1CCOCC1
• InChI: InChI=1S/C15H18N2O2/c1-13(18)16-15-6-2-4-14(12-15)5-3-7-17-8-10-19-11-9-17/h2,4,6,12H,7-11H2,1H3,(H,16,18)
• InChIKey: AXGFOPLBZVUWIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[3-(morpholin-4-yl)prop-1-yn-1-yl]phenyl}acetamide
• IUPAC Traditional name: N-{3-[3-(morpholin-4-yl)prop-1-yn-1-yl]phenyl}acetamide
• Synonyms: N-[3-(3-Morpholino-1-propynyl)phenyl]acetamide; N-{3-[3-(Morpholin-4-yl)prop-1-yn-1-yl]phenyl}acetamide; 3'-[3-(Morpholin-4-yl)prop-1-yn-1-yl]acetanilide 95%

Database IDs

• MDL Number: MFCD06795474
• PubChem SID: 162047491
• PubChem CID: 2764573

CALCULATED PROPERTIES

• Acid pKa: 14.12371
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0047319
• LogD (pH = 7.4): 1.3994117
• Log P: 1.4076965
• Molar Refractivity: 74.1701 cm^3
• Polarizability: 28.478933 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110 - 112 °C; 110-112°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%