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

• ChemBase ID: 128751
• Molecular Formular: C12H19NO2S
• Molecular Mass: 241.34976
• Monoisotopic Mass: 241.11364985
• SMILES: S(c1cc(OC)c(OC)cc1CC(N)C)C
• Canonical SMILES: COc1cc(CC(N)C)c(cc1OC)SC
• InChI: InChI=1S/C12H19NO2S/c1-8(13)5-9-6-10(14-2)11(15-3)7-12(9)16-4/h6-8H,5,13H2,1-4H3
• InChIKey: GQUWSNDODZTHKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4,5-dimethoxy-2-(methylsulfanyl)phenyl]propan-2-amine
• IUPAC Traditional name: ortho-dot
• Synonyms: (±)-1-[4,5-dimethoxy-2-(methylsulfanyl)phenyl]propan-2-amine; Ortho-DOT

Database IDs

• CAS Number: 79440-51-0
• PubChem SID: 162223057
• PubChem CID: 144890
• CHEMBL: 31077
• Chemspider ID: 127831
• Wikipedia Title: Ortho-DOT

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.90021193
• LogD (pH = 7.4): -0.32144582
• Log P: 2.117125
• Molar Refractivity: 69.3905 cm^3
• Polarizability: 27.219889 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true