N-(2-aminoethyl)-4-propanamidobenzamide

• ChemBase ID: 114135
• Molecular Formular: C12H17N3O2
• Molecular Mass: 235.28228
• Monoisotopic Mass: 235.1320768
• SMILES: C(=O)(c1ccc(NC(=O)CC)cc1)NCCN
• Canonical SMILES: NCCNC(=O)c1ccc(cc1)NC(=O)CC
• InChI: InChI=1S/C12H17N3O2/c1-2-11(16)15-10-5-3-9(4-6-10)12(17)14-8-7-13/h3-6H,2,7-8,13H2,1H3,(H,14,17)(H,15,16)
• InChIKey: TZEUESANNVYGNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-aminoethyl)-4-propanamidobenzamide
• IUPAC Traditional name: N-(2-aminoethyl)-4-propanamidobenzamide
• Synonyms: {N}-(2-aminoethyl)-4-(propionylamino)benzamide

Database IDs

• MDL Number: MFCD15204713
• PubChem SID: 162099574
• PubChem CID: 33675998

CALCULATED PROPERTIES

• Acid pKa: 13.600583
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.7529142
• LogD (pH = 7.4): -1.5589602
• Log P: 0.18882458
• Molar Refractivity: 67.4728 cm^3
• Polarizability: 25.096062 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.055

Product Information

• Purity: 95+%