2-amino-N-(butan-2-yl)-2-methylpropanamide hydrochloride

• ChemBase ID: 49441
• Molecular Formular: C8H19ClN2O
• Molecular Mass: 194.70226
• Monoisotopic Mass: 194.11859092
• SMILES: C(=O)(NC(CC)C)C(N)(C)C.Cl
• Canonical SMILES: CCC(NC(=O)C(N)(C)C)C.Cl
• InChI: InChI=1S/C8H18N2O.ClH/c1-5-6(2)10-7(11)8(3,4)9;/h6H,5,9H2,1-4H3,(H,10,11);1H
• InChIKey: FYWWUAOEGOGRAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-(butan-2-yl)-2-methylpropanamide hydrochloride
• IUPAC Traditional name: 2-amino-2-methyl-N-(sec-butyl)propanamide hydrochloride
• Synonyms: 2-Amino-N-(sec-butyl)-2-methylpropanamide hydrochloride

Database IDs

• MDL Number: MFCD13562456
• PubChem SID: 162054204
• PubChem CID: 56832051

CALCULATED PROPERTIES

• Acid pKa: 16.0439
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.216866
• LogD (pH = 7.4): -0.6927855
• Log P: 0.5666934
• Molar Refractivity: 45.6209 cm^3
• Polarizability: 18.198185 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