N-(4-amino-2-methylphenyl)-2-(morpholin-4-yl)acetamide

• ChemBase ID: 31358
• Molecular Formular: C13H19N3O2
• Molecular Mass: 249.30886
• Monoisotopic Mass: 249.14772686
• SMILES: C(=O)(Nc1c(cc(N)cc1)C)CN1CCOCC1
• Canonical SMILES: O=C(Nc1ccc(cc1C)N)CN1CCOCC1
• InChI: InChI=1S/C13H19N3O2/c1-10-8-11(14)2-3-12(10)15-13(17)9-16-4-6-18-7-5-16/h2-3,8H,4-7,9,14H2,1H3,(H,15,17)
• InChIKey: ICIRQQCLYMQVPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-amino-2-methylphenyl)-2-(morpholin-4-yl)acetamide
• IUPAC Traditional name: N-(4-amino-2-methylphenyl)-2-(morpholin-4-yl)acetamide
• Synonyms: N-(4-Amino-2-methyl-phenyl)-2-morpholin-4-yl-acetamide

Database IDs

• MDL Number: MFCD04035108
• PubChem SID: 160994665
• PubChem CID: 1132717

CALCULATED PROPERTIES

• Acid pKa: 15.205107
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.37887013
• LogD (pH = 7.4): 0.5655485
• Log P: 0.5684497
• Molar Refractivity: 73.1661 cm^3
• Polarizability: 26.971691 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