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

• ChemBase ID: 125327
• Molecular Formular: C13H21NO2S
• Molecular Mass: 255.37634
• Monoisotopic Mass: 255.12929992
• SMILES: CC(C)Sc1cc(OC)c(cc1OC)CCN
• Canonical SMILES: NCCc1cc(OC)c(cc1OC)SC(C)C
• InChI: InChI=1S/C13H21NO2S/c1-9(2)17-13-8-11(15-3)10(5-6-14)7-12(13)16-4/h7-9H,5-6,14H2,1-4H3
• InChIKey: HDYZSVKZKDPLDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2,5-dimethoxy-4-(propan-2-ylsulfanyl)phenyl]ethan-1-amine
• IUPAC Traditional name: 2-[4-(isopropylsulfanyl)-2,5-dimethoxyphenyl]ethanamine
• Synonyms: 2C-T-4; 2,5-DIMETHOXY-4-ISOPROPYLTHIOPHENYLETHYLAMIN

Database IDs

• CAS Number: 207740-25-8
• PubChem SID: 162219677
• PubChem CID: 44350070
• CHEMBL: 338259
• Chemspider ID: 21106232
• Wikipedia Title: 2C-T-4

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7373083
• LogD (pH = 7.4): 0.04893197
• Log P: 2.2663772
• Molar Refractivity: 74.2375 cm^3
• Polarizability: 29.069155 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%