2-(4-aminophenyl)-1-(morpholin-4-yl)ethan-1-one

• ChemBase ID: 257455
• Molecular Formular: C12H16N2O2
• Molecular Mass: 220.26764
• Monoisotopic Mass: 220.12117776
• SMILES: C(=O)(N1CCOCC1)Cc1ccc(N)cc1
• Canonical SMILES: O=C(N1CCOCC1)Cc1ccc(cc1)N
• InChI: InChI=1S/C12H16N2O2/c13-11-3-1-10(2-4-11)9-12(15)14-5-7-16-8-6-14/h1-4H,5-9,13H2
• InChIKey: QNKIGGHXVDYYKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-aminophenyl)-1-(morpholin-4-yl)ethan-1-one
• IUPAC Traditional name: 2-(4-aminophenyl)-1-(morpholin-4-yl)ethanone
• Synonyms: 4-(2-morpholin-4-yl-2-oxoethyl)aniline

Database IDs

• MDL Number: MFCD09046553
• PubChem SID: 164313365
• PubChem CID: 16774177

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.176806
• LogD (pH = 7.4): 0.20362423
• Log P: 0.20397721
• Molar Refractivity: 62.7561 cm^3
• Polarizability: 23.6906 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C
• Hydrophobicity(logP): 1.047

Product Information

• Purity: 95%