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

• ChemBase ID: 49338
• Molecular Formular: C8H17ClN2O
• Molecular Mass: 192.68638
• Monoisotopic Mass: 192.10294085
• SMILES: C(=O)(C(N)C(C)C)NCC=C.Cl
• Canonical SMILES: C=CCNC(=O)C(C(C)C)N.Cl
• InChI: InChI=1S/C8H16N2O.ClH/c1-4-5-10-8(11)7(9)6(2)3;/h4,6-7H,1,5,9H2,2-3H3,(H,10,11);1H
• InChIKey: XWIKQVCDARYEQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-methyl-N-(prop-2-en-1-yl)butanamide hydrochloride
• IUPAC Traditional name: 2-amino-3-methyl-N-(prop-2-en-1-yl)butanamide hydrochloride
• Synonyms: N-Allyl-2-amino-3-methylbutanamide hydrochloride

Database IDs

• MDL Number: MFCD13562396
• PubChem SID: 162054101
• PubChem CID: 53410798

CALCULATED PROPERTIES

• Acid pKa: 15.976221
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.2660568
• LogD (pH = 7.4): -0.68417764
• Log P: 0.45676717
• Molar Refractivity: 45.3745 cm^3
• Polarizability: 17.957357 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