2-(4-bromo-2,5-dimethoxyphenyl)ethanamine;1-(3-ethylsulfanyl-2,5-dimethoxyphenyl)propan-2-amine

C23H35BrN2O4S — CID 71236329

IUPAC2-(4-bromo-2,5-dimethoxyphenyl)ethanamine;1-(3-ethylsulfanyl-2,5-dimethoxyphenyl)propan-2-amine
SMILESCCSc1cc(OC)cc(CC(C)N)c1OC.COc1cc(CCN)c(OC)cc1Br
InChIInChI=1S/C13H21NO2S.C10H14BrNO2/c1-5-17-12-8-11(15-3)7-10(6-9(2)14)13(12)16-4;1-13-9-6-8(11)10(14-2)5-7(9)3-4-12/h7-9H,5-6,14H2,1-4H3;5-6H,3-4,12H2,1-2H3
InChIKeyCZIJEXZFPSUXTO-UHFFFAOYSA-N
MW515.51 g/mol
LogP4.67
Rot. Bonds10

About 2-(4-bromo-2,5-dimethoxyphenyl)ethanamine;1-(3-ethylsulfanyl-2,5-dimethoxyphenyl)propan-2-amine

2-(4-bromo-2,5-dimethoxyphenyl)ethanamine;1-(3-ethylsulfanyl-2,5-dimethoxyphenyl)propan-2-amine (PubChem CID 71236329) has the molecular formula C23H35BrN2O4S and a molecular weight of 515.51 g/mol. Its IUPAC name is 2-(4-bromo-2,5-dimethoxyphenyl)ethanamine;1-(3-ethylsulfanyl-2,5-dimethoxyphenyl)propan-2-amine.

Molecular Properties

Compound Name2-(4-bromo-2,5-dimethoxyphenyl)ethanamine;1-(3-ethylsulfanyl-2,5-dimethoxyphenyl)propan-2-amine
PubChem CID71236329
Molecular FormulaC23H35BrN2O4S
Molecular Weight515.51 g/mol
Exact Mass514.15
IUPAC Name2-(4-bromo-2,5-dimethoxyphenyl)ethanamine;1-(3-ethylsulfanyl-2,5-dimethoxyphenyl)propan-2-amine
SMILESCCSc1cc(OC)cc(CC(C)N)c1OC.COc1cc(CCN)c(OC)cc1Br
InChIInChI=1S/C13H21NO2S.C10H14BrNO2/c1-5-17-12-8-11(15-3)7-10(6-9(2)14)13(12)16-4;1-13-9-6-8(11)10(14-2)5-7(9)3-4-12/h7-9H,5-6,14H2,1-4H3;5-6H,3-4,12H2,1-2H3
InChIKeyCZIJEXZFPSUXTO-UHFFFAOYSA-N
XLogP4.67
TPSA88.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.51
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-(4-bromo-2,5-dimethoxyphenyl)ethanamine;1-(3-ethylsulfanyl-2,5-dimethoxyphenyl)propan-2-amine with MolForge

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Related Compounds

(2R)-1-(3-ethylsulfanyl-2,5-dimethoxyphenyl)propan-2-amine
CID 71236355
1-[3-(2-fluoroethylsulfanyl)-2,5-dimethoxyphenyl]propan-2-amine
CID 71236348
(2S)-1-(4-bromo-2,5-dimethoxyphenyl)propan-2-amine;hydrobromide
CID 102602641
1-(2,3,5-trimethoxy(613C)cyclohexa-1,3,5-trien-1-yl)propan-2-amine
CID 71492453
(2S)-2-amino-3-methylbutanoic acid;2-(4-bromo-2,5-dimethoxyphenyl)ethanamine
CID 129315431
1-(3-bromo-2,4,5-trimethoxyphenyl)propan-2-amine
CID 117489390
(2S)-1-(2,5-dimethoxy-4-propylphenyl)propan-2-amine
CID 121489695
1-(4-bromo-3-chloro-2,5-dimethoxyphenyl)propan-2-amine
CID 169028862
2-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]ethanamine
CID 43249544
(2R)-1-(5-bromo-2,3-dimethoxyphenyl)propan-2-amine
CID 69396117
1-(4-ethylsulfanyl-2-methoxyphenyl)propan-2-amine
CID 165123611
1-(3-bromo-5-fluoro-2-methoxyphenyl)propan-2-amine
CID 83902061

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2,5-dimethoxyphenyl)ethanamine;1-(3-ethylsulfanyl-2,5-dimethoxyphenyl)propan-2-amine?
The IUPAC name of 2-(4-bromo-2,5-dimethoxyphenyl)ethanamine;1-(3-ethylsulfanyl-2,5-dimethoxyphenyl)propan-2-amine (CID 71236329) is 2-(4-bromo-2,5-dimethoxyphenyl)ethanamine;1-(3-ethylsulfanyl-2,5-dimethoxyphenyl)propan-2-amine.
What is the SMILES notation for 2-(4-bromo-2,5-dimethoxyphenyl)ethanamine;1-(3-ethylsulfanyl-2,5-dimethoxyphenyl)propan-2-amine?
The canonical SMILES for 2-(4-bromo-2,5-dimethoxyphenyl)ethanamine;1-(3-ethylsulfanyl-2,5-dimethoxyphenyl)propan-2-amine is CCSc1cc(OC)cc(CC(C)N)c1OC.COc1cc(CCN)c(OC)cc1Br.
What is the InChIKey of 2-(4-bromo-2,5-dimethoxyphenyl)ethanamine;1-(3-ethylsulfanyl-2,5-dimethoxyphenyl)propan-2-amine?
The InChIKey is CZIJEXZFPSUXTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2S.C10H14BrNO2/c1-5-17-12-8-11(15-3)7-10(6-9(2)14)13(12)16-4;1-13-9-6-8(11)10(14-2)5-7(9)3-4-12/h7-9H,5-6,14H2,1-4H3;5-6H,3-4,12H2,1-2H3.
What are the key properties of 2-(4-bromo-2,5-dimethoxyphenyl)ethanamine;1-(3-ethylsulfanyl-2,5-dimethoxyphenyl)propan-2-amine?
2-(4-bromo-2,5-dimethoxyphenyl)ethanamine;1-(3-ethylsulfanyl-2,5-dimethoxyphenyl)propan-2-amine has a molecular weight of 515.51 g/mol, XLogP of 4.67, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2,5-dimethoxyphenyl)ethanamine;1-(3-ethylsulfanyl-2,5-dimethoxyphenyl)propan-2-amine is sourced from PubChem (CID 71236329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).