N-(3-aminophenyl)-2-(morpholin-4-yl)acetamide

• ChemBase ID: 30293
• Molecular Formular: C12H17N3O2
• Molecular Mass: 235.28228
• Monoisotopic Mass: 235.1320768
• SMILES: C(=O)(Nc1cc(N)ccc1)CN1CCOCC1
• Canonical SMILES: O=C(Nc1cccc(c1)N)CN1CCOCC1
• InChI: InChI=1S/C12H17N3O2/c13-10-2-1-3-11(8-10)14-12(16)9-15-4-6-17-7-5-15/h1-3,8H,4-7,9,13H2,(H,14,16)
• InChIKey: CTCWZRJPMZWANY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-aminophenyl)-2-(morpholin-4-yl)acetamide
• IUPAC Traditional name: N-(3-aminophenyl)-2-(morpholin-4-yl)acetamide
• Synonyms: N-(3-Amino-phenyl)-2-morpholin-4-yl-acetamide; N-(3-aminophenyl)-2-morpholinoacetamide

Database IDs

• MDL Number: MFCD03044318
• PubChem SID: 160993600
• PubChem CID: 1073123

CALCULATED PROPERTIES

• Acid pKa: 13.436998
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.13671774
• LogD (pH = 7.4): 0.052045893
• Log P: 0.055028267
• Molar Refractivity: 68.1249 cm^3
• Polarizability: 25.209764 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false