2-[(3-ethynylphenyl)amino]-1-(morpholin-4-yl)ethan-1-one

• ChemBase ID: 265296
• Molecular Formular: C14H16N2O2
• Molecular Mass: 244.28904
• Monoisotopic Mass: 244.12117776
• SMILES: N1(C(=O)CNc2cc(C#C)ccc2)CCOCC1
• Canonical SMILES: C#Cc1cccc(c1)NCC(=O)N1CCOCC1
• InChI: InChI=1S/C14H16N2O2/c1-2-12-4-3-5-13(10-12)15-11-14(17)16-6-8-18-9-7-16/h1,3-5,10,15H,6-9,11H2
• InChIKey: UHDSQJZWPIEYRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-ethynylphenyl)amino]-1-(morpholin-4-yl)ethan-1-one
• IUPAC Traditional name: 2-[(3-ethynylphenyl)amino]-1-(morpholin-4-yl)ethanone
• Synonyms: 2-[(3-ethynylphenyl)amino]-1-(morpholin-4-yl)ethan-1-one

Database IDs

• MDL Number: MFCD11149855
• PubChem SID: 164321206
• PubChem CID: 28564197

CALCULATED PROPERTIES

• Acid pKa: 16.855877
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.49649045
• LogD (pH = 7.4): 0.49674833
• Log P: 0.4967516
• Molar Refractivity: 68.1988 cm^3
• Polarizability: 26.266836 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185 - 187°C
• Hydrophobicity(logP): 1.357

Product Information

• Purity: 95%