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

• ChemBase ID: 278975
• Molecular Formular: C11H18ClNO2S
• Molecular Mass: 263.78412
• Monoisotopic Mass: 263.0746775
• SMILES: c1c(c(cc(c1OC)OC)CCN)SC.Cl
• Canonical SMILES: NCCc1cc(OC)c(cc1SC)OC.Cl
• InChI: InChI=1S/C11H17NO2S.ClH/c1-13-9-6-8(4-5-12)11(15-3)7-10(9)14-2;/h6-7H,4-5,12H2,1-3H3;1H
• InChIKey: WKDDHJYGKOBRIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4,5-dimethoxy-2-(methylsulfanyl)phenyl]ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-[4,5-dimethoxy-2-(methylsulfanyl)phenyl]ethanamine hydrochloride
• Synonyms: 2-[4,5-dimethoxy-2-(methylsulfanyl)phenyl]ethan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD20233563
• PubChem SID: 164334885
• PubChem CID: 54595068

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3064088
• LogD (pH = 7.4): -0.56103534
• Log P: 1.7005501
• Molar Refractivity: 64.9717 cm^3
• Polarizability: 25.377462 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.664

Product Information

• Purity: 95%