2-[3-bromo-2-(3-ethylsulfonylpropoxy)phenyl]ethanamine

C13H20BrNO3S — CID 65095620

IUPAC2-[3-bromo-2-(3-ethylsulfonylpropoxy)phenyl]ethanamine
SMILESCCS(=O)(=O)CCCOc1c(Br)cccc1CCN
InChIInChI=1S/C13H20BrNO3S/c1-2-19(16,17)10-4-9-18-13-11(7-8-15)5-3-6-12(13)14/h3,5-6H,2,4,7-10,15H2,1H3
InChIKeyFWSUDCFECZSVGH-UHFFFAOYSA-N
MW350.28 g/mol
LogP2.15
Rot. Bonds8

About 2-[3-bromo-2-(3-ethylsulfonylpropoxy)phenyl]ethanamine

2-[3-bromo-2-(3-ethylsulfonylpropoxy)phenyl]ethanamine (PubChem CID 65095620) has the molecular formula C13H20BrNO3S and a molecular weight of 350.28 g/mol. Its IUPAC name is 2-[3-bromo-2-(3-ethylsulfonylpropoxy)phenyl]ethanamine.

Molecular Properties

Compound Name2-[3-bromo-2-(3-ethylsulfonylpropoxy)phenyl]ethanamine
PubChem CID65095620
Molecular FormulaC13H20BrNO3S
Molecular Weight350.28 g/mol
Exact Mass349.03
IUPAC Name2-[3-bromo-2-(3-ethylsulfonylpropoxy)phenyl]ethanamine
SMILESCCS(=O)(=O)CCCOc1c(Br)cccc1CCN
InChIInChI=1S/C13H20BrNO3S/c1-2-19(16,17)10-4-9-18-13-11(7-8-15)5-3-6-12(13)14/h3,5-6H,2,4,7-10,15H2,1H3
InChIKeyFWSUDCFECZSVGH-UHFFFAOYSA-N
XLogP2.15
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.28
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[3-ethoxy-2-(3-ethylsulfonylpropoxy)phenyl]ethanamine
CID 65095267
2-(3-bromo-2-decoxyphenyl)ethanamine
CID 63421842
2-(3-bromo-2-nonoxyphenyl)ethanamine
CID 63421758
2-(3-bromo-2-ethoxyphenyl)ethanamine
CID 61391880
2-[3-bromo-2-(3-phenoxypropoxy)phenyl]ethanamine
CID 62937844
2-[3-bromo-2-(3-methylbut-3-enoxy)phenyl]ethanamine
CID 114476290
3-[2-(2-aminoethyl)-6-bromophenoxy]-N-methylpropanamide
CID 62326107
[3-bromo-2-(2-methylsulfonylethoxy)phenyl]methanamine
CID 61389794
2-[3-chloro-2-(2-propylsulfonylethoxy)phenyl]ethanamine
CID 106728453
methyl 3-[2-(2-aminoethyl)-6-bromophenoxy]-2,2-dimethylpropanoate
CID 79619837
(3-bromo-2-decoxyphenyl)methanamine
CID 63500475
2-[3-bromo-2-(3-methylbut-2-enoxy)phenyl]ethanamine
CID 61391911

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-2-(3-ethylsulfonylpropoxy)phenyl]ethanamine?
The IUPAC name of 2-[3-bromo-2-(3-ethylsulfonylpropoxy)phenyl]ethanamine (CID 65095620) is 2-[3-bromo-2-(3-ethylsulfonylpropoxy)phenyl]ethanamine.
What is the SMILES notation for 2-[3-bromo-2-(3-ethylsulfonylpropoxy)phenyl]ethanamine?
The canonical SMILES for 2-[3-bromo-2-(3-ethylsulfonylpropoxy)phenyl]ethanamine is CCS(=O)(=O)CCCOc1c(Br)cccc1CCN.
What is the InChIKey of 2-[3-bromo-2-(3-ethylsulfonylpropoxy)phenyl]ethanamine?
The InChIKey is FWSUDCFECZSVGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO3S/c1-2-19(16,17)10-4-9-18-13-11(7-8-15)5-3-6-12(13)14/h3,5-6H,2,4,7-10,15H2,1H3.
What are the key properties of 2-[3-bromo-2-(3-ethylsulfonylpropoxy)phenyl]ethanamine?
2-[3-bromo-2-(3-ethylsulfonylpropoxy)phenyl]ethanamine has a molecular weight of 350.28 g/mol, XLogP of 2.15, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-2-(3-ethylsulfonylpropoxy)phenyl]ethanamine is sourced from PubChem (CID 65095620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).