2-[2,5-dimethoxy-4-(propylsulfanyl)phenyl]ethan-1-amine

• ChemBase ID: 125328
• Molecular Formular: C13H21NO2S
• Molecular Mass: 255.37634
• Monoisotopic Mass: 255.12929992
• SMILES: COc1cc(SCCC)c(cc1CCN)OC
• Canonical SMILES: CCCSc1cc(OC)c(cc1OC)CCN
• InChI: InChI=1S/C13H21NO2S/c1-4-7-17-13-9-11(15-2)10(5-6-14)8-12(13)16-3/h8-9H,4-7,14H2,1-3H3
• InChIKey: OLEVEPDJOFPJTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2,5-dimethoxy-4-(propylsulfanyl)phenyl]ethan-1-amine
• IUPAC Traditional name: 2-[2,5-dimethoxy-4-(propylsulfanyl)phenyl]ethanamine
• Synonyms: 2,5-Dimethoxy-4-n-propylthiophenethylamine; 2C-T-7; 2,5-DIMETHOXY-4-PROPYLTHIOPHENETHYLAMINE

Database IDs

• CAS Number: 207740-26-9
• PubChem SID: 162219678
• PubChem CID: 24728635
• CHEMBL: 126432
• Chemspider ID: 21106233
• Wikipedia Title: 2C-T-7

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.52762437
• LogD (pH = 7.4): 0.25812477
• Log P: 2.4761024
• Molar Refractivity: 74.2935 cm^3
• Polarizability: 29.068735 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 206-207 °C

Product Information

• Purity: 98%