2-(pentylamino)acetamide

• ChemBase ID: 128405
• Molecular Formular: C7H16N2O
• Molecular Mass: 144.21474
• Monoisotopic Mass: 144.12626314
• SMILES: CCCCCNCC(=O)N
• Canonical SMILES: CCCCCNCC(=O)N
• InChI: InChI=1S/C7H16N2O/c1-2-3-4-5-9-6-7(8)10/h9H,2-6H2,1H3,(H2,8,10)
• InChIKey: GJNNXIYZWIZFRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pentylamino)acetamide
• IUPAC Traditional name: milacemide
• Synonyms: Milacemide; 2-(pentylamino)acetamide

Database IDs

• CAS Number: 76990-56-2
• MDL Number: MFCD00865293
• PubChem SID: 162222712
• PubChem CID: 53569
• CHEMBL: 75838
• Chemspider ID: 48376
• MeSH Name: milacemide
• Unique Ingredient Identifier: 0HXT24RECU
• Wikipedia Title: Milacemide

CALCULATED PROPERTIES

• Acid pKa: 16.788275
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.8158672
• LogD (pH = 7.4): -1.3852911
• Log P: 0.24662991
• Molar Refractivity: 41.0748 cm^3
• Polarizability: 16.35698 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64 - 66°C
• Partition Coefficient: 0.754
• Hydrophobicity(logP): 0.586

Product Information

• Purity: 95%