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

• ChemBase ID: 49337
• Molecular Formular: C6H13ClN2O
• Molecular Mass: 164.63322
• Monoisotopic Mass: 164.07164073
• SMILES: C(=O)(CCN)NCC=C.Cl
• Canonical SMILES: NCCC(=O)NCC=C.Cl
• InChI: InChI=1S/C6H12N2O.ClH/c1-2-5-8-6(9)3-4-7;/h2H,1,3-5,7H2,(H,8,9);1H
• InChIKey: UKVKSRRENZLTBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-(prop-2-en-1-yl)propanamide hydrochloride
• IUPAC Traditional name: 3-amino-N-(prop-2-en-1-yl)propanamide hydrochloride
• Synonyms: N-Allyl-3-aminopropanamide hydrochloride

Database IDs

• MDL Number: MFCD13562395
• PubChem SID: 162054100
• PubChem CID: 53410805

CALCULATED PROPERTIES

• Acid pKa: 16.167154
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.6965823
• LogD (pH = 7.4): -2.4740283
• Log P: -0.76247954
• Molar Refractivity: 36.5844 cm^3
• Polarizability: 14.274173 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false