2-amino-N-(1-hydroxy-2-methylpropan-2-yl)propanamide hydrochloride

• ChemBase ID: 49619
• Molecular Formular: C7H17ClN2O2
• Molecular Mass: 196.67508
• Monoisotopic Mass: 196.09785547
• SMILES: C(=O)(NC(CO)(C)C)C(N)C.Cl
• Canonical SMILES: OCC(NC(=O)C(N)C)(C)C.Cl
• InChI: InChI=1S/C7H16N2O2.ClH/c1-5(8)6(11)9-7(2,3)4-10;/h5,10H,4,8H2,1-3H3,(H,9,11);1H
• InChIKey: TXTADKQBBAISNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-(1-hydroxy-2-methylpropan-2-yl)propanamide hydrochloride
• IUPAC Traditional name: 2-amino-N-(1-hydroxy-2-methylpropan-2-yl)propanamide hydrochloride
• Synonyms: 2-Amino-N-(2-hydroxy-1,1-dimethylethyl)-propanamide hydrochloride

Database IDs

• MDL Number: MFCD13562580
• PubChem SID: 162054382
• PubChem CID: 53409055

CALCULATED PROPERTIES

• Acid pKa: 14.135847
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -3.8088896
• LogD (pH = 7.4): -2.1813831
• Log P: -1.1549282
• Molar Refractivity: 42.5655 cm^3
• Polarizability: 16.996344 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false