N-(2-amino-4-tert-butylphenyl)-2-(morpholin-4-yl)acetamide

• ChemBase ID: 84341
• Molecular Formular: C16H25N3O2
• Molecular Mass: 291.3886
• Monoisotopic Mass: 291.19467706
• SMILES: N(c1ccc(cc1N)C(C)(C)C)C(=O)CN1CCOCC1
• Canonical SMILES: O=C(Nc1ccc(cc1N)C(C)(C)C)CN1CCOCC1
• InChI: InChI=1S/C16H25N3O2/c1-16(2,3)12-4-5-14(13(17)10-12)18-15(20)11-19-6-8-21-9-7-19/h4-5,10H,6-9,11,17H2,1-3H3,(H,18,20)
• InChIKey: QGCYNFUSJJMMCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-amino-4-tert-butylphenyl)-2-(morpholin-4-yl)acetamide
• IUPAC Traditional name: N-(2-amino-4-tert-butylphenyl)-2-(morpholin-4-yl)acetamide
• Synonyms: 5-(tert-Butyl)-2-[(morpholin-4-yl)acetamido]aniline; 5-(tert-Butyl)-2-[(morpholin-4-yl)acetylamino]aniline; 4-(2-{[2-Amino-4-(tert-butyl)phenyl]amino}-2-oxoethyl)morpholine; N-[2-Amino-4-(tert-butyl)phenyl]-2-(morpholin-4-yl)acetamide

Database IDs

• CAS Number: 287927-90-6
• MDL Number: MFCD02089930
• PubChem SID: 162071457
• PubChem CID: 2781919

CALCULATED PROPERTIES

• Acid pKa: 13.557211
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.451989
• LogD (pH = 7.4): 1.5978733
• Log P: 1.6000845
• Molar Refractivity: 86.7908 cm^3
• Polarizability: 32.490486 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant