2-amino-N-(prop-2-en-1-yl)propanamide hydrochloride

• ChemBase ID: 49335
• Molecular Formular: C6H13ClN2O
• Molecular Mass: 164.63322
• Monoisotopic Mass: 164.07164073
• SMILES: C(=O)(NCC=C)C(N)C.Cl
• Canonical SMILES: CC(C(=O)NCC=C)N.Cl
• InChI: InChI=1S/C6H12N2O.ClH/c1-3-4-8-6(9)5(2)7;/h3,5H,1,4,7H2,2H3,(H,8,9);1H
• InChIKey: LNZSXBLZSCQQIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-(prop-2-en-1-yl)propanamide hydrochloride
• IUPAC Traditional name: 2-amino-N-(prop-2-en-1-yl)propanamide hydrochloride
• Synonyms: N-Allyl-2-aminopropanamide hydrochloride

Database IDs

• MDL Number: MFCD13562393
• PubChem SID: 162054098
• PubChem CID: 53410801

CALCULATED PROPERTIES

• Acid pKa: 15.889006
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.0848544
• LogD (pH = 7.4): -1.4574361
• Log P: -0.43072805
• Molar Refractivity: 36.3789 cm^3
• Polarizability: 14.274173 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false