2-amino-N-butylpropanamide hydrochloride

• ChemBase ID: 49310
• Molecular Formular: C7H17ClN2O
• Molecular Mass: 180.67568
• Monoisotopic Mass: 180.10294085
• SMILES: C(=O)(C(N)C)NCCCC.Cl
• Canonical SMILES: CCCCNC(=O)C(N)C.Cl
• InChI: InChI=1S/C7H16N2O.ClH/c1-3-4-5-9-7(10)6(2)8;/h6H,3-5,8H2,1-2H3,(H,9,10);1H
• InChIKey: OGGAKMAMXYELSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13562375
• PubChem SID: 162054073
• PubChem CID: 20248085

CALCULATED PROPERTIES

• Acid pKa: 16.17167
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.492408
• LogD (pH = 7.4): -0.8650999
• Log P: 0.16192116
• Molar Refractivity: 41.0898 cm^3
• Polarizability: 16.35698 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