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

• ChemBase ID: 49621
• Molecular Formular: C7H17ClN2O2
• Molecular Mass: 196.67508
• Monoisotopic Mass: 196.09785547
• SMILES: C(=O)(NC(CO)(C)C)CCN.Cl
• Canonical SMILES: NCCC(=O)NC(CO)(C)C.Cl
• InChI: InChI=1S/C7H16N2O2.ClH/c1-7(2,5-10)9-6(11)3-4-8;/h10H,3-5,8H2,1-2H3,(H,9,11);1H
• InChIKey: OVZKDIMNGLZRCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-(1-hydroxy-2-methylpropan-2-yl)propanamide hydrochloride
• IUPAC Traditional name: 3-amino-N-(1-hydroxy-2-methylpropan-2-yl)propanamide hydrochloride
• Synonyms: 3-Amino-N-(2-hydroxy-1,1-dimethylethyl)-propanamide hydrochloride

Database IDs

• MDL Number: MFCD13562582
• PubChem SID: 162054384
• PubChem CID: 53409678

CALCULATED PROPERTIES

• Acid pKa: 14.742057
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -4.4207816
• LogD (pH = 7.4): -3.1982238
• Log P: -1.4866797
• Molar Refractivity: 42.771 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