N-{2-[(2-aminophenyl)formamido]ethyl}acetamide

• ChemBase ID: 239186
• Molecular Formular: C11H15N3O2
• Molecular Mass: 221.2557
• Monoisotopic Mass: 221.11642674
• SMILES: c1(C(=O)NCCNC(=O)C)c(N)cccc1
• Canonical SMILES: CC(=O)NCCNC(=O)c1ccccc1N
• InChI: InChI=1S/C11H15N3O2/c1-8(15)13-6-7-14-11(16)9-4-2-3-5-10(9)12/h2-5H,6-7,12H2,1H3,(H,13,15)(H,14,16)
• InChIKey: CGZCKHYBUIQMPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(2-aminophenyl)formamido]ethyl}acetamide
• IUPAC Traditional name: N-{2-[(2-aminophenyl)formamido]ethyl}acetamide
• Synonyms: N-{2-[(2-aminophenyl)formamido]ethyl}acetamide

Database IDs

• MDL Number: MFCD12193330
• PubChem SID: 164295096
• PubChem CID: 43399369

CALCULATED PROPERTIES

• Acid pKa: 15.208295
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.11038243
• LogD (pH = 7.4): -0.1095121
• Log P: -0.10950098
• Molar Refractivity: 62.1271 cm^3
• Polarizability: 22.897385 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128 - 130°C
• Hydrophobicity(logP): -0.043

Product Information

• Purity: 95%