N-(2-aminoethyl)-4-acetamidobenzamide

• ChemBase ID: 114134
• Molecular Formular: C11H15N3O2
• Molecular Mass: 221.2557
• Monoisotopic Mass: 221.11642674
• SMILES: C(=O)(c1ccc(NC(=O)C)cc1)NCCN
• Canonical SMILES: NCCNC(=O)c1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C11H15N3O2/c1-8(15)14-10-4-2-9(3-5-10)11(16)13-7-6-12/h2-5H,6-7,12H2,1H3,(H,13,16)(H,14,15)
• InChIKey: MHQFHNSBKDXJBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD15205626
• PubChem SID: 162099124
• PubChem CID: 12841769

CALCULATED PROPERTIES

• Acid pKa: 13.733251
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -3.45345
• LogD (pH = 7.4): -2.2594962
• Log P: -0.51171124
• Molar Refractivity: 62.8459 cm^3
• Polarizability: 23.259039 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.42

Product Information

• Purity: 95+%