2-(3,4-diethoxy-5-methylsulfanylphenyl)ethanamine;hydrochloride

C13H22ClNO2S — CID 86250350

IUPAC2-(3,4-diethoxy-5-methylsulfanylphenyl)ethanamine;hydrochloride
SMILESCCOc1cc(CCN)cc(SC)c1OCC.Cl
InChIInChI=1S/C13H21NO2S.ClH/c1-4-15-11-8-10(6-7-14)9-12(17-3)13(11)16-5-2;/h8-9H,4-7,14H2,1-3H3;1H
InChIKeyOAGCIUUGBREYOZ-UHFFFAOYSA-N
MW291.84 g/mol
LogP3.13
Rot. Bonds7

About 2-(3,4-diethoxy-5-methylsulfanylphenyl)ethanamine;hydrochloride

2-(3,4-diethoxy-5-methylsulfanylphenyl)ethanamine;hydrochloride (PubChem CID 86250350) has the molecular formula C13H22ClNO2S and a molecular weight of 291.84 g/mol. Its IUPAC name is 2-(3,4-diethoxy-5-methylsulfanylphenyl)ethanamine;hydrochloride.

Molecular Properties

Compound Name2-(3,4-diethoxy-5-methylsulfanylphenyl)ethanamine;hydrochloride
PubChem CID86250350
Molecular FormulaC13H22ClNO2S
Molecular Weight291.84 g/mol
Exact Mass291.11
IUPAC Name2-(3,4-diethoxy-5-methylsulfanylphenyl)ethanamine;hydrochloride
SMILESCCOc1cc(CCN)cc(SC)c1OCC.Cl
InChIInChI=1S/C13H21NO2S.ClH/c1-4-15-11-8-10(6-7-14)9-12(17-3)13(11)16-5-2;/h8-9H,4-7,14H2,1-3H3;1H
InChIKeyOAGCIUUGBREYOZ-UHFFFAOYSA-N
XLogP3.13
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.84
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-diethoxy-5-methylsulfanylphenyl)ethanamine;hydrochloride?
The IUPAC name of 2-(3,4-diethoxy-5-methylsulfanylphenyl)ethanamine;hydrochloride (CID 86250350) is 2-(3,4-diethoxy-5-methylsulfanylphenyl)ethanamine;hydrochloride.
What is the SMILES notation for 2-(3,4-diethoxy-5-methylsulfanylphenyl)ethanamine;hydrochloride?
The canonical SMILES for 2-(3,4-diethoxy-5-methylsulfanylphenyl)ethanamine;hydrochloride is CCOc1cc(CCN)cc(SC)c1OCC.Cl.
What is the InChIKey of 2-(3,4-diethoxy-5-methylsulfanylphenyl)ethanamine;hydrochloride?
The InChIKey is OAGCIUUGBREYOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2S.ClH/c1-4-15-11-8-10(6-7-14)9-12(17-3)13(11)16-5-2;/h8-9H,4-7,14H2,1-3H3;1H.
What are the key properties of 2-(3,4-diethoxy-5-methylsulfanylphenyl)ethanamine;hydrochloride?
2-(3,4-diethoxy-5-methylsulfanylphenyl)ethanamine;hydrochloride has a molecular weight of 291.84 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-diethoxy-5-methylsulfanylphenyl)ethanamine;hydrochloride is sourced from PubChem (CID 86250350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).