ethyl 2-[4-(2-aminoethyl)-2,6-dibromophenoxy]acetate

C12H15Br2NO3 — CID 107739477

IUPACethyl 2-[4-(2-aminoethyl)-2,6-dibromophenoxy]acetate
SMILESCCOC(=O)COc1c(Br)cc(CCN)cc1Br
InChIInChI=1S/C12H15Br2NO3/c1-2-17-11(16)7-18-12-9(13)5-8(3-4-15)6-10(12)14/h5-6H,2-4,7,15H2,1H3
InChIKeyISHDSNGWGZGINP-UHFFFAOYSA-N
MW381.06 g/mol
LogP2.65
Rot. Bonds6

About ethyl 2-[4-(2-aminoethyl)-2,6-dibromophenoxy]acetate

ethyl 2-[4-(2-aminoethyl)-2,6-dibromophenoxy]acetate (PubChem CID 107739477) has the molecular formula C12H15Br2NO3 and a molecular weight of 381.06 g/mol. Its IUPAC name is ethyl 2-[4-(2-aminoethyl)-2,6-dibromophenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(2-aminoethyl)-2,6-dibromophenoxy]acetate
PubChem CID107739477
Molecular FormulaC12H15Br2NO3
Molecular Weight381.06 g/mol
Exact Mass378.94
IUPAC Nameethyl 2-[4-(2-aminoethyl)-2,6-dibromophenoxy]acetate
SMILESCCOC(=O)COc1c(Br)cc(CCN)cc1Br
InChIInChI=1S/C12H15Br2NO3/c1-2-17-11(16)7-18-12-9(13)5-8(3-4-15)6-10(12)14/h5-6H,2-4,7,15H2,1H3
InChIKeyISHDSNGWGZGINP-UHFFFAOYSA-N
XLogP2.65
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.06
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(2-aminoethyl)-2,6-dibromophenoxy]acetamide
CID 107739480
methyl 2-[4-(2-aminoethyl)-2-bromo-6-ethoxyphenoxy]acetate
CID 54931340
ethyl 2-[2,6-dibromo-4-(ethylaminomethyl)phenoxy]acetate
CID 107742173
3,5-dibromo-4-(2-ethoxy-2-oxoethoxy)benzoic acid
CID 103694206
2-[4-(2-aminoethyl)-2,6-dibromophenoxy]-N-tert-butylacetamide
CID 107739401
ethyl 2-[2,6-dibromo-4-[(cyclopropylamino)methyl]phenoxy]acetate
CID 107743418
2-[4-(2-aminoethyl)-2,6-dibromophenoxy]-N-butan-2-ylacetamide
CID 107739637
ethyl 2-(4-bromo-2,6-dimethylphenoxy)acetate
CID 875019
2-[4-(2-aminoethyl)-2-bromo-6-ethoxyphenoxy]-N-prop-2-ynylacetamide
CID 60906076
ethyl 2-(4-amino-2,6-dimethylphenoxy)acetate
CID 5305638
ethyl 2-[3,5-bis(2-ethoxy-2-oxoethoxy)phenoxy]acetate
CID 71361550
ethyl 2-(2-bromo-4-fluoro-6-nitrophenoxy)acetate
CID 43092999

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(2-aminoethyl)-2,6-dibromophenoxy]acetate?
The IUPAC name of ethyl 2-[4-(2-aminoethyl)-2,6-dibromophenoxy]acetate (CID 107739477) is ethyl 2-[4-(2-aminoethyl)-2,6-dibromophenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-(2-aminoethyl)-2,6-dibromophenoxy]acetate?
The canonical SMILES for ethyl 2-[4-(2-aminoethyl)-2,6-dibromophenoxy]acetate is CCOC(=O)COc1c(Br)cc(CCN)cc1Br.
What is the InChIKey of ethyl 2-[4-(2-aminoethyl)-2,6-dibromophenoxy]acetate?
The InChIKey is ISHDSNGWGZGINP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Br2NO3/c1-2-17-11(16)7-18-12-9(13)5-8(3-4-15)6-10(12)14/h5-6H,2-4,7,15H2,1H3.
What are the key properties of ethyl 2-[4-(2-aminoethyl)-2,6-dibromophenoxy]acetate?
ethyl 2-[4-(2-aminoethyl)-2,6-dibromophenoxy]acetate has a molecular weight of 381.06 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(2-aminoethyl)-2,6-dibromophenoxy]acetate is sourced from PubChem (CID 107739477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).