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

• ChemBase ID: 49360
• Molecular Formular: C6H15ClN2O
• Molecular Mass: 166.6491
• Monoisotopic Mass: 166.08729079
• SMILES: C(=O)(NC(C)C)C(N)C.Cl
• Canonical SMILES: CC(NC(=O)C(N)C)C.Cl
• InChI: InChI=1S/C6H14N2O.ClH/c1-4(2)8-6(9)5(3)7;/h4-5H,7H2,1-3H3,(H,8,9);1H
• InChIKey: LWWYTOLUGSYYET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13562407
• PubChem SID: 162054123
• PubChem CID: 20156862

CALCULATED PROPERTIES

• Acid pKa: 16.029036
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.0427432
• LogD (pH = 7.4): -1.4153366
• Log P: -0.3885949
• Molar Refractivity: 36.3836 cm^3
• Polarizability: 14.517068 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