N-(4-aminophenyl)-3-(morpholin-4-yl)propanamide

• ChemBase ID: 13052
• Molecular Formular: C13H19N3O2
• Molecular Mass: 249.30886
• Monoisotopic Mass: 249.14772686
• SMILES: c1c(ccc(c1)NC(=O)CCN1CCOCC1)N
• Canonical SMILES: O=C(Nc1ccc(cc1)N)CCN1CCOCC1
• InChI: InChI=1S/C13H19N3O2/c14-11-1-3-12(4-2-11)15-13(17)5-6-16-7-9-18-10-8-16/h1-4H,5-10,14H2,(H,15,17)
• InChIKey: PVFYJAYURTWSDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-aminophenyl)-3-(morpholin-4-yl)propanamide
• IUPAC Traditional name: N-(4-aminophenyl)-3-(morpholin-4-yl)propanamide
• Synonyms: N-(4-Amino-phenyl)-3-morpholin-4-yl-propionamide

Database IDs

• CAS Number: 462068-45-7
• MDL Number: MFCD02737888
• PubChem SID: 160976359
• PubChem CID: 844901

CALCULATED PROPERTIES

• Acid pKa: 15.829011
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3969254
• LogD (pH = 7.4): 0.08821544
• Log P: 0.292041
• Molar Refractivity: 72.8243 cm^3
• Polarizability: 27.047571 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false