2-{2,5-dimethoxy-4-[(2-methoxyethyl)sulfanyl]phenyl}ethan-1-amine

• ChemBase ID: 125321
• Molecular Formular: C13H21NO3S
• Molecular Mass: 271.37574
• Monoisotopic Mass: 271.12421454
• SMILES: COc1cc(SCCOC)c(cc1CCN)OC
• Canonical SMILES: COCCSc1cc(OC)c(cc1OC)CCN
• InChI: InChI=1S/C13H21NO3S/c1-15-6-7-18-13-9-11(16-2)10(4-5-14)8-12(13)17-3/h8-9H,4-7,14H2,1-3H3
• InChIKey: PYJLRNOGMKMRTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2,5-dimethoxy-4-[(2-methoxyethyl)sulfanyl]phenyl}ethan-1-amine
• IUPAC Traditional name: 2-{2,5-dimethoxy-4-[(2-methoxyethyl)sulfanyl]phenyl}ethanamine
• Synonyms: 2C-T-13

Database IDs

• CAS Number: 207740-30-5
• PubChem SID: 162219671
• PubChem CID: 44350108
• CHEMBL: 123868
• Chemspider ID: 21106228
• Wikipedia Title: 2C-T-13

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6098022
• LogD (pH = 7.4): -0.8236319
• Log P: 1.3938892
• Molar Refractivity: 76.2184 cm^3
• Polarizability: 29.760328 Å^3
• Polar Surface Area: 53.71 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true