2-(2,5-dimethylthiophen-3-yl)ethan-1-amine

• ChemBase ID: 274254
• Molecular Formular: C8H13NS
• Molecular Mass: 155.26052
• Monoisotopic Mass: 155.07687042
• SMILES: s1c(c(cc1C)CCN)C
• Canonical SMILES: Cc1sc(cc1CCN)C
• InChI: InChI=1S/C8H13NS/c1-6-5-8(3-4-9)7(2)10-6/h5H,3-4,9H2,1-2H3
• InChIKey: WQRVRSVTXKEXDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,5-dimethylthiophen-3-yl)ethan-1-amine
• IUPAC Traditional name: 2-(2,5-dimethylthiophen-3-yl)ethanamine
• Synonyms: 2-(2,5-dimethylthiophen-3-yl)ethan-1-amine

Database IDs

• MDL Number: MFCD08449938
• PubChem SID: 164330164
• PubChem CID: 54593095

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.54661536
• LogD (pH = 7.4): 0.2053356
• Log P: 2.459839
• Molar Refractivity: 46.5048 cm^3
• Polarizability: 17.623407 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.027

Product Information

• Purity: 95%