2-(butylamino)acetamide hydrochloride

• ChemBase ID: 257309
• Molecular Formular: C6H15ClN2O
• Molecular Mass: 166.6491
• Monoisotopic Mass: 166.08729079
• SMILES: C(=O)(N)CNCCCC.Cl
• Canonical SMILES: CCCCNCC(=O)N.Cl
• InChI: InChI=1S/C6H14N2O.ClH/c1-2-3-4-8-5-6(7)9;/h8H,2-5H2,1H3,(H2,7,9);1H
• InChIKey: MMIFONBALKDMML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(butylamino)acetamide hydrochloride
• IUPAC Traditional name: 2-(butylamino)acetamide hydrochloride
• Synonyms: 2-(butylamino)acetamide hydrochloride

Database IDs

• MDL Number: MFCD11099657
• PubChem SID: 164313219
• PubChem CID: 45286063

CALCULATED PROPERTIES

• Acid pKa: 16.745468
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.2605736
• LogD (pH = 7.4): -1.8302482
• Log P: -0.19793876
• Molar Refractivity: 36.4738 cm^3
• Polarizability: 14.517068 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 196 - 198°C
• Hydrophobicity(logP): 0.057

Product Information

• Purity: 95%