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

• ChemBase ID: 241972
• Molecular Formular: C10H16N2OS
• Molecular Mass: 212.31184
• Monoisotopic Mass: 212.09833414
• SMILES: C(=O)(NC(c1sccc1)C)C(N)CC
• Canonical SMILES: CCC(C(=O)NC(c1cccs1)C)N
• InChI: InChI=1S/C10H16N2OS/c1-3-8(11)10(13)12-7(2)9-5-4-6-14-9/h4-8H,3,11H2,1-2H3,(H,12,13)
• InChIKey: ICBPNXNIIVHBPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12104798
• PubChem SID: 164297882
• PubChem CID: 43649617

CALCULATED PROPERTIES

• Acid pKa: 13.814302
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.2731687
• LogD (pH = 7.4): 0.33418596
• Log P: 1.414474
• Molar Refractivity: 57.6615 cm^3
• Polarizability: 22.765263 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.069

Product Information

• Purity: 95%