4-amino-N-[2-(morpholin-4-yl)ethyl]benzamide

• ChemBase ID: 264279
• Molecular Formular: C13H19N3O2
• Molecular Mass: 249.30886
• Monoisotopic Mass: 249.14772686
• SMILES: C(=O)(c1ccc(N)cc1)NCCN1CCOCC1
• Canonical SMILES: O=C(c1ccc(cc1)N)NCCN1CCOCC1
• InChI: InChI=1S/C13H19N3O2/c14-12-3-1-11(2-4-12)13(17)15-5-6-16-7-9-18-10-8-16/h1-4H,5-10,14H2,(H,15,17)
• InChIKey: OBTQKZSCIDELLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-[2-(morpholin-4-yl)ethyl]benzamide
• IUPAC Traditional name: 4-amino-N-[2-(morpholin-4-yl)ethyl]benzamide
• Synonyms: 4-amino-N-[2-(morpholin-4-yl)ethyl]benzamide

Database IDs

• MDL Number: MFCD06808530
• PubChem SID: 164320189
• PubChem CID: 16781979

CALCULATED PROPERTIES

• Acid pKa: 15.7515745
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6779062
• LogD (pH = 7.4): -0.002343153
• Log P: 0.018780293
• Molar Refractivity: 71.8271 cm^3
• Polarizability: 26.84384 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157 - 159°C
• Hydrophobicity(logP): 0.349

Product Information

• Purity: 95%