N-(3-aminopropyl)-2-methylprop-2-enamide hydrochloride

• ChemBase ID: 69128
• Molecular Formular: C7H15ClN2O
• Molecular Mass: 178.6598
• Monoisotopic Mass: 178.08729079
• SMILES: C(=O)(C(=C)C)NCCCN.Cl
• Canonical SMILES: CC(=C)C(=O)NCCCN.Cl
• InChI: InChI=1S/C7H14N2O.ClH/c1-6(2)7(10)9-5-3-4-8;/h1,3-5,8H2,2H3,(H,9,10);1H
• InChIKey: XHIRWEVPYCTARV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-aminopropyl)-2-methylprop-2-enamide hydrochloride
• IUPAC Traditional name: N-(3-aminopropyl)-2-methylprop-2-enamide hydrochloride
• Synonyms: N-(3-Aminopropyl)methacrylamide hydrochloride

Database IDs

• CAS Number: 72607-53-5
• MDL Number: MFCD00078257
• PubChem SID: 162034857
• PubChem CID: 10375005

CALCULATED PROPERTIES

• Acid pKa: 16.354673
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.4003286
• LogD (pH = 7.4): -2.6762362
• Log P: -0.39179283
• Molar Refractivity: 41.1826 cm^3
• Polarizability: 16.115206 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

Product Information

• Purity: 95+%