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

• ChemBase ID: 255891
• Molecular Formular: C8H13NS
• Molecular Mass: 155.26052
• Monoisotopic Mass: 155.07687042
• SMILES: c1(c(sc(c1)C)C)C(N)C
• Canonical SMILES: Cc1cc(c(s1)C)C(N)C
• InChI: InChI=1S/C8H13NS/c1-5-4-8(6(2)9)7(3)10-5/h4,6H,9H2,1-3H3
• InChIKey: FCVVALGYYCPMEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 120350-37-0
• MDL Number: MFCD05215242
• PubChem SID: 164311801
• PubChem CID: 3614460

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.3949933
• LogD (pH = 7.4): 0.58328146
• Log P: 2.5877528
• Molar Refractivity: 46.1686 cm^3
• Polarizability: 17.70413 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.997

Product Information

• Purity: 95%