ethyl 2-[2,6-dibromo-4-(ethylaminomethyl)phenoxy]acetate

C13H17Br2NO3 — CID 107742173

IUPACethyl 2-[2,6-dibromo-4-(ethylaminomethyl)phenoxy]acetate
SMILESCCNCc1cc(Br)c(OCC(=O)OCC)c(Br)c1
InChIInChI=1S/C13H17Br2NO3/c1-3-16-7-9-5-10(14)13(11(15)6-9)19-8-12(17)18-4-2/h5-6,16H,3-4,7-8H2,1-2H3
InChIKeyVGKQXUFTUVOELO-UHFFFAOYSA-N
MW395.09 g/mol
LogP3.26
Rot. Bonds7

About ethyl 2-[2,6-dibromo-4-(ethylaminomethyl)phenoxy]acetate

ethyl 2-[2,6-dibromo-4-(ethylaminomethyl)phenoxy]acetate (PubChem CID 107742173) has the molecular formula C13H17Br2NO3 and a molecular weight of 395.09 g/mol. Its IUPAC name is ethyl 2-[2,6-dibromo-4-(ethylaminomethyl)phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2,6-dibromo-4-(ethylaminomethyl)phenoxy]acetate
PubChem CID107742173
Molecular FormulaC13H17Br2NO3
Molecular Weight395.09 g/mol
Exact Mass392.96
IUPAC Nameethyl 2-[2,6-dibromo-4-(ethylaminomethyl)phenoxy]acetate
SMILESCCNCc1cc(Br)c(OCC(=O)OCC)c(Br)c1
InChIInChI=1S/C13H17Br2NO3/c1-3-16-7-9-5-10(14)13(11(15)6-9)19-8-12(17)18-4-2/h5-6,16H,3-4,7-8H2,1-2H3
InChIKeyVGKQXUFTUVOELO-UHFFFAOYSA-N
XLogP3.26
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.09
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-carbamoyl-2-[2,6-dibromo-4-(ethylaminomethyl)phenoxy]acetamide
CID 107742179
ethyl 2-[2,6-dibromo-4-[(cyclopropylamino)methyl]phenoxy]acetate
CID 107743418
ethyl 2-[2-bromo-4-(ethylaminomethyl)phenoxy]acetate
CID 63047063
ethyl 2-[4-(2-aminoethyl)-2,6-dibromophenoxy]acetate
CID 107739477
ethyl 2-[2-chloro-4-(ethylaminomethyl)-6-methoxyphenoxy]acetate
CID 60879110
3,5-dibromo-4-(2-ethoxy-2-oxoethoxy)benzoic acid
CID 103694206
N-butyl-2-[2,6-dibromo-4-(ethylaminomethyl)phenoxy]acetamide
CID 107742106
3-[2,6-dibromo-4-(ethylaminomethyl)phenoxy]-2-methylpropanamide
CID 107742264
ethyl 2-(4-bromo-2,6-dimethylphenoxy)acetate
CID 875019
2-[2-bromo-4-(ethylaminomethyl)-6-methoxyphenoxy]-N-ethylacetamide
CID 43622324
2-[4-(ethylaminomethyl)-2,6-dimethylphenoxy]acetamide
CID 43276717
N-[(3,5-dibromo-4-heptoxyphenyl)methyl]ethanamine
CID 107742175

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2,6-dibromo-4-(ethylaminomethyl)phenoxy]acetate?
The IUPAC name of ethyl 2-[2,6-dibromo-4-(ethylaminomethyl)phenoxy]acetate (CID 107742173) is ethyl 2-[2,6-dibromo-4-(ethylaminomethyl)phenoxy]acetate.
What is the SMILES notation for ethyl 2-[2,6-dibromo-4-(ethylaminomethyl)phenoxy]acetate?
The canonical SMILES for ethyl 2-[2,6-dibromo-4-(ethylaminomethyl)phenoxy]acetate is CCNCc1cc(Br)c(OCC(=O)OCC)c(Br)c1.
What is the InChIKey of ethyl 2-[2,6-dibromo-4-(ethylaminomethyl)phenoxy]acetate?
The InChIKey is VGKQXUFTUVOELO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Br2NO3/c1-3-16-7-9-5-10(14)13(11(15)6-9)19-8-12(17)18-4-2/h5-6,16H,3-4,7-8H2,1-2H3.
What are the key properties of ethyl 2-[2,6-dibromo-4-(ethylaminomethyl)phenoxy]acetate?
ethyl 2-[2,6-dibromo-4-(ethylaminomethyl)phenoxy]acetate has a molecular weight of 395.09 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2,6-dibromo-4-(ethylaminomethyl)phenoxy]acetate is sourced from PubChem (CID 107742173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).