2-amino-2-methyl-N-propylpropanamide hydrochloride

• ChemBase ID: 49288
• Molecular Formular: C7H17ClN2O
• Molecular Mass: 180.67568
• Monoisotopic Mass: 180.10294085
• SMILES: C(=O)(C(N)(C)C)NCCC.Cl
• Canonical SMILES: CCCNC(=O)C(N)(C)C.Cl
• InChI: InChI=1S/C7H16N2O.ClH/c1-4-5-9-6(10)7(2,3)8;/h4-5,8H2,1-3H3,(H,9,10);1H
• InChIKey: JTWNLRYLNNKEQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-methyl-N-propylpropanamide hydrochloride
• IUPAC Traditional name: 2-amino-2-methyl-N-propylpropanamide hydrochloride
• Synonyms: 2-Amino-2-methyl-N-propylpropanamide hydrochloride

Database IDs

• MDL Number: MFCD13562364
• PubChem SID: 162054051
• PubChem CID: 21448057

CALCULATED PROPERTIES

• Acid pKa: 16.119877
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.6335793
• LogD (pH = 7.4): -1.1096547
• Log P: 0.15011837
• Molar Refractivity: 41.2021 cm^3
• Polarizability: 16.35698 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