2-amino-N-(2-hydroxyethyl)-3-methylbutanamide hydrochloride

• ChemBase ID: 49389
• Molecular Formular: C7H17ClN2O2
• Molecular Mass: 196.67508
• Monoisotopic Mass: 196.09785547
• SMILES: C(=O)(C(N)C(C)C)NCCO.Cl
• Canonical SMILES: OCCNC(=O)C(C(C)C)N.Cl
• InChI: InChI=1S/C7H16N2O2.ClH/c1-5(2)6(8)7(11)9-3-4-10;/h5-6,10H,3-4,8H2,1-2H3,(H,9,11);1H
• InChIKey: QWYSHORQLKDZEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-(2-hydroxyethyl)-3-methylbutanamide hydrochloride
• IUPAC Traditional name: 2-amino-N-(2-hydroxyethyl)-3-methylbutanamide hydrochloride
• Synonyms: 2-Amino-N-(2-hydroxyethyl)-3-methylbutanamide hydrochloride

Database IDs

• MDL Number: MFCD13562426
• PubChem SID: 162054152
• PubChem CID: 56832034

CALCULATED PROPERTIES

• Acid pKa: 15.360301
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -3.687564
• LogD (pH = 7.4): -2.1058087
• Log P: -0.96458465
• Molar Refractivity: 42.5041 cm^3
• Polarizability: 16.996344 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false