2-amino-N-(thiophen-2-ylmethyl)butanamide

• ChemBase ID: 241895
• Molecular Formular: C9H14N2OS
• Molecular Mass: 198.28526
• Monoisotopic Mass: 198.08268408
• SMILES: C(=O)(NCc1sccc1)C(N)CC
• Canonical SMILES: CCC(C(=O)NCc1cccs1)N
• InChI: InChI=1S/C9H14N2OS/c1-2-8(10)9(12)11-6-7-4-3-5-13-7/h3-5,8H,2,6,10H2,1H3,(H,11,12)
• InChIKey: LQNGXUZVCCDQCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-(thiophen-2-ylmethyl)butanamide
• IUPAC Traditional name: 2-amino-N-(thiophen-2-ylmethyl)butanamide
• Synonyms: 2-amino-N-(thiophen-2-ylmethyl)butanamide

Database IDs

• MDL Number: MFCD12104737
• PubChem SID: 164297805
• PubChem CID: 43649555

CALCULATED PROPERTIES

• Acid pKa: 14.30247
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.6898909
• LogD (pH = 7.4): -0.082631975
• Log P: 0.997899
• Molar Refractivity: 53.2427 cm^3
• Polarizability: 20.92803 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.76

Product Information

• Purity: 95%