2-amino-3-methyl-N-(propan-2-yl)butanamide hydrochloride

• ChemBase ID: 49363
• Molecular Formular: C8H19ClN2O
• Molecular Mass: 194.70226
• Monoisotopic Mass: 194.11859092
• SMILES: C(=O)(NC(C)C)C(N)C(C)C.Cl
• Canonical SMILES: CC(NC(=O)C(C(C)C)N)C.Cl
• InChI: InChI=1S/C8H18N2O.ClH/c1-5(2)7(9)8(11)10-6(3)4;/h5-7H,9H2,1-4H3,(H,10,11);1H
• InChIKey: UTQHDZOSAMEOSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-methyl-N-(propan-2-yl)butanamide hydrochloride
• IUPAC Traditional name: 2-amino-N-isopropyl-3-methylbutanamide hydrochloride
• Synonyms: 2-Amino-N-isopropyl-3-methylbutanamide hydrochloride

Database IDs

• MDL Number: MFCD13562408
• PubChem SID: 162054126
• PubChem CID: 56832027

CALCULATED PROPERTIES

• Acid pKa: 16.097513
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.223943
• LogD (pH = 7.4): -0.64207894
• Log P: 0.49890032
• Molar Refractivity: 45.3792 cm^3
• Polarizability: 18.198185 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false