N-tert-butyl-2-(methylamino)acetamide hydrochloride

• ChemBase ID: 49412
• Molecular Formular: C7H17ClN2O
• Molecular Mass: 180.67568
• Monoisotopic Mass: 180.10294085
• SMILES: C(=O)(NC(C)(C)C)CNC.Cl
• Canonical SMILES: CNCC(=O)NC(C)(C)C.Cl
• InChI: InChI=1S/C7H16N2O.ClH/c1-7(2,3)9-6(10)5-8-4;/h8H,5H2,1-4H3,(H,9,10);1H
• InChIKey: SKWATROUZYJYJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-tert-butyl-2-(methylamino)acetamide hydrochloride
• IUPAC Traditional name: N-tert-butyl-2-(methylamino)acetamide hydrochloride
• Synonyms: N-(tert-Butyl)-2-(methylamino)acetamide hydrochloride

Database IDs

• MDL Number: MFCD13562439
• PubChem SID: 162054175
• PubChem CID: 56832042

CALCULATED PROPERTIES

• Acid pKa: 16.020956
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.215018
• LogD (pH = 7.4): -1.6581804
• Log P: -0.24420206
• Molar Refractivity: 41.3025 cm^3
• Polarizability: 16.35698 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false