2-[4-(butan-2-ylsulfanyl)-2,5-dimethoxyphenyl]ethan-1-amine

• ChemBase ID: 125323
• Molecular Formular: C14H23NO2S
• Molecular Mass: 269.40292
• Monoisotopic Mass: 269.14494998
• SMILES: CC(CC)Sc1cc(OC)c(cc1OC)CCN
• Canonical SMILES: NCCc1cc(OC)c(cc1OC)SC(CC)C
• InChI: InChI=1S/C14H23NO2S/c1-5-10(2)18-14-9-12(16-3)11(6-7-15)8-13(14)17-4/h8-10H,5-7,15H2,1-4H3
• InChIKey: KSZHVRPGICAZOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(butan-2-ylsulfanyl)-2,5-dimethoxyphenyl]ethan-1-amine
• IUPAC Traditional name: 2-[2,5-dimethoxy-4-(sec-butylsulfanyl)phenyl]ethanamine
• Synonyms: 2C-T-17

Database IDs

• CAS Number: 207740-32-7
• PubChem SID: 162219673
• PubChem CID: 44349798
• CHEMBL: 127284
• Chemspider ID: 21106230
• Wikipedia Title: 2C-T-17

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.21478184
• LogD (pH = 7.4): 0.57150704
• Log P: 2.7888994
• Molar Refractivity: 78.7615 cm^3
• Polarizability: 30.91273 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 7