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

• ChemBase ID: 125461
• Molecular Formular: C14H23NO2S
• Molecular Mass: 269.40292
• Monoisotopic Mass: 269.14494998
• SMILES: COc1cc(SCC)c(OC)cc1CC(N)CC
• Canonical SMILES: CCSc1cc(OC)c(cc1OC)CC(CC)N
• InChI: InChI=1S/C14H23NO2S/c1-5-11(15)7-10-8-13(17-4)14(18-6-2)9-12(10)16-3/h8-9,11H,5-7,15H2,1-4H3
• InChIKey: KLAWPCIXPDTGCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(ethylsulfanyl)-2,5-dimethoxyphenyl]butan-2-amine
• IUPAC Traditional name: 1-[4-(ethylsulfanyl)-2,5-dimethoxyphenyl]butan-2-amine
• Synonyms: 4C-T-2

Database IDs

• PubChem SID: 162219811
• PubChem CID: 11197523
• CHEMBL: 372719
• Chemspider ID: 9372592
• Wikipedia Title: 4C-T-2

CALCULATED PROPERTIES

• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.124058835
• LogD (pH = 7.4): 0.46645534
• Log P: 2.8926775
• Molar Refractivity: 78.7123 cm^3
• Polarizability: 30.912066 Å^3

PROPERTIES

Pharmacology Properties

• Legal Status: Uncontrolled