2-(methylamino)-N-(prop-2-en-1-yl)acetamide hydrochloride

• ChemBase ID: 49336
• Molecular Formular: C6H13ClN2O
• Molecular Mass: 164.63322
• Monoisotopic Mass: 164.07164073
• SMILES: C(=O)(NCC=C)CNC.Cl
• Canonical SMILES: CNCC(=O)NCC=C.Cl
• InChI: InChI=1S/C6H12N2O.ClH/c1-3-4-8-6(9)5-7-2;/h3,7H,1,4-5H2,2H3,(H,8,9);1H
• InChIKey: UFWBMTUMEOOEIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylamino)-N-(prop-2-en-1-yl)acetamide hydrochloride
• IUPAC Traditional name: 2-(methylamino)-N-(prop-2-en-1-yl)acetamide hydrochloride
• Synonyms: N-Allyl-2-(methylamino)acetamide hydrochloride

Database IDs

• MDL Number: MFCD13562394
• PubChem SID: 162054099
• PubChem CID: 53410796

CALCULATED PROPERTIES

• Acid pKa: 15.937909
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.5378754
• LogD (pH = 7.4): -1.9811916
• Log P: -0.5669119
• Molar Refractivity: 36.6596 cm^3
• Polarizability: 14.274173 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false