2-amino-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]butanamide hydrochloride

• ChemBase ID: 243588
• Molecular Formular: C12H21ClN2OS
• Molecular Mass: 276.82594
• Monoisotopic Mass: 276.10631198
• SMILES: c1(c(sc(c1)C)C)C(NC(=O)C(N)CC)C.Cl
• Canonical SMILES: CCC(C(=O)NC(c1cc(sc1C)C)C)N.Cl
• InChI: InChI=1S/C12H20N2OS.ClH/c1-5-11(13)12(15)14-8(3)10-6-7(2)16-9(10)4;/h6,8,11H,5,13H2,1-4H3,(H,14,15);1H
• InChIKey: GWXAOUCXGAHAED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]butanamide hydrochloride
• IUPAC Traditional name: 2-amino-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]butanamide hydrochloride
• Synonyms: 2-amino-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]butanamide hydrochloride

Database IDs

• MDL Number: MFCD22578710
• PubChem SID: 164299498
• PubChem CID: 71757290

CALCULATED PROPERTIES

• Acid pKa: 14.599257
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.11389676
• LogD (pH = 7.4): 1.4934535
• Log P: 2.5737562
• Molar Refractivity: 67.99 cm^3
• Polarizability: 26.281338 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.017

Product Information

• Purity: 95%