2-amino-2-methyl-N-(propan-2-yl)propanamide hydrochloride

• ChemBase ID: 49364
• Molecular Formular: C7H17ClN2O
• Molecular Mass: 180.67568
• Monoisotopic Mass: 180.10294085
• SMILES: C(=O)(NC(C)C)C(N)(C)C.Cl
• Canonical SMILES: CC(NC(=O)C(N)(C)C)C.Cl
• InChI: InChI=1S/C7H16N2O.ClH/c1-5(2)9-6(10)7(3,4)8;/h5H,8H2,1-4H3,(H,9,10);1H
• InChIKey: KGKYQVTZHCCNKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-methyl-N-(propan-2-yl)propanamide hydrochloride
• IUPAC Traditional name: 2-amino-N-isopropyl-2-methylpropanamide hydrochloride
• Synonyms: 2-Amino-N-isopropyl-2-methylpropanamide hydrochloride

Database IDs

• MDL Number: MFCD13562409
• PubChem SID: 162054127
• PubChem CID: 56832028

CALCULATED PROPERTIES

• Acid pKa: 16.019688
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.7393909
• LogD (pH = 7.4): -1.2153127
• Log P: 0.044171
• Molar Refractivity: 41.0969 cm^3
• Polarizability: 16.35698 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false