3-amino-N-butylpropanamide hydrochloride

• ChemBase ID: 49312
• Molecular Formular: C7H17ClN2O
• Molecular Mass: 180.67568
• Monoisotopic Mass: 180.10294085
• SMILES: C(=O)(CCN)NCCCC.Cl
• Canonical SMILES: CCCCNC(=O)CCN.Cl
• InChI: InChI=1S/C7H16N2O.ClH/c1-2-3-6-9-7(10)4-5-8;/h2-6,8H2,1H3,(H,9,10);1H
• InChIKey: WBQXAYUEASDBMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13562377
• PubChem SID: 162054075
• PubChem CID: 53409684

CALCULATED PROPERTIES

• Acid pKa: 16.450033
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.1039343
• LogD (pH = 7.4): -1.8813846
• Log P: -0.16983035
• Molar Refractivity: 41.2953 cm^3
• Polarizability: 16.35698 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false