2-amino-3-methyl-N-propylbutanamide hydrochloride

• ChemBase ID: 49287
• Molecular Formular: C8H19ClN2O
• Molecular Mass: 194.70226
• Monoisotopic Mass: 194.11859092
• SMILES: C(=O)(C(N)C(C)C)NCCC.Cl
• Canonical SMILES: CCCNC(=O)C(C(C)C)N.Cl
• InChI: InChI=1S/C8H18N2O.ClH/c1-4-5-10-8(11)7(9)6(2)3;/h6-7H,4-5,9H2,1-3H3,(H,10,11);1H
• InChIKey: XETFKPNRXOCJJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-methyl-N-propylbutanamide hydrochloride
• IUPAC Traditional name: 2-amino-3-methyl-N-propylbutanamide hydrochloride
• Synonyms: 2-Amino-3-methyl-N-propylbutanamide hydrochloride

Database IDs

• MDL Number: MFCD13562363
• PubChem SID: 162054050
• PubChem CID: 53409040

CALCULATED PROPERTIES

• Acid pKa: 16.197723
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.1181543
• LogD (pH = 7.4): -0.5364168
• Log P: 0.6048477
• Molar Refractivity: 45.4844 cm^3
• Polarizability: 18.198185 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false