2-amino-N-[1-(thiophen-2-yl)ethyl]pentanamide hydrochloride

• ChemBase ID: 242323
• Molecular Formular: C11H19ClN2OS
• Molecular Mass: 262.79936
• Monoisotopic Mass: 262.09066192
• SMILES: C(=O)(NC(c1sccc1)C)C(N)CCC.Cl
• Canonical SMILES: CCCC(C(=O)NC(c1cccs1)C)N.Cl
• InChI: InChI=1S/C11H18N2OS.ClH/c1-3-5-9(12)11(14)13-8(2)10-6-4-7-15-10;/h4,6-9H,3,5,12H2,1-2H3,(H,13,14);1H
• InChIKey: CTBZTJBZLJYLSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-[1-(thiophen-2-yl)ethyl]pentanamide hydrochloride
• IUPAC Traditional name: 2-amino-N-[1-(thiophen-2-yl)ethyl]pentanamide hydrochloride
• Synonyms: 2-amino-N-[1-(thiophen-2-yl)ethyl]pentanamide hydrochloride

Database IDs

• MDL Number: MFCD22566030
• PubChem SID: 164298233
• PubChem CID: 71756994

CALCULATED PROPERTIES

• Acid pKa: 13.878709
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.8242962
• LogD (pH = 7.4): 0.78584886
• Log P: 1.8590428
• Molar Refractivity: 62.2625 cm^3
• Polarizability: 24.603851 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.598

Product Information

• Purity: 95%