3-amino-N-propylpropanamide hydrochloride

• ChemBase ID: 49286
• Molecular Formular: C6H15ClN2O
• Molecular Mass: 166.6491
• Monoisotopic Mass: 166.08729079
• SMILES: C(=O)(CCN)NCCC.Cl
• Canonical SMILES: CCCNC(=O)CCN.Cl
• InChI: InChI=1S/C6H14N2O.ClH/c1-2-5-8-6(9)3-4-7;/h2-5,7H2,1H3,(H,8,9);1H
• InChIKey: QLQSSCAMYXQJPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-propylpropanamide hydrochloride
• IUPAC Traditional name: 3-amino-N-propylpropanamide hydrochloride
• Synonyms: 3-Amino-N-propylpropanamide hydrochloride

Database IDs

• MDL Number: MFCD13562362
• PubChem SID: 162054049
• PubChem CID: 53409690

CALCULATED PROPERTIES

• Acid pKa: 16.407614
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.548503
• LogD (pH = 7.4): -2.3259532
• Log P: -0.614399
• Molar Refractivity: 36.6943 cm^3
• Polarizability: 14.517068 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