ethyl 2-[2-(2-bromo-4-cyanoanilino)ethoxy]acetate

C13H15BrN2O3 — CID 107791384

IUPACethyl 2-[2-(2-bromo-4-cyanoanilino)ethoxy]acetate
SMILESCCOC(=O)COCCNc1ccc(C#N)cc1Br
InChIInChI=1S/C13H15BrN2O3/c1-2-19-13(17)9-18-6-5-16-12-4-3-10(8-15)7-11(12)14/h3-4,7,16H,2,5-6,9H2,1H3
InChIKeyYQCWLWZKPDAXBY-UHFFFAOYSA-N
MW327.18 g/mol
LogP2.31
Rot. Bonds7

About ethyl 2-[2-(2-bromo-4-cyanoanilino)ethoxy]acetate

ethyl 2-[2-(2-bromo-4-cyanoanilino)ethoxy]acetate (PubChem CID 107791384) has the molecular formula C13H15BrN2O3 and a molecular weight of 327.18 g/mol. Its IUPAC name is ethyl 2-[2-(2-bromo-4-cyanoanilino)ethoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(2-bromo-4-cyanoanilino)ethoxy]acetate
PubChem CID107791384
Molecular FormulaC13H15BrN2O3
Molecular Weight327.18 g/mol
Exact Mass326.03
IUPAC Nameethyl 2-[2-(2-bromo-4-cyanoanilino)ethoxy]acetate
SMILESCCOC(=O)COCCNc1ccc(C#N)cc1Br
InChIInChI=1S/C13H15BrN2O3/c1-2-19-13(17)9-18-6-5-16-12-4-3-10(8-15)7-11(12)14/h3-4,7,16H,2,5-6,9H2,1H3
InChIKeyYQCWLWZKPDAXBY-UHFFFAOYSA-N
XLogP2.31
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.18
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(2-bromo-4-cyanoanilino)methyl]prop-2-enoate
CID 107791389
ethyl 2-[2-(5-bromo-2-iodoanilino)ethoxy]acetate
CID 114260627
ethyl 4-(2-bromo-4-cyanoanilino)-4-oxobutanoate
CID 63118915
3-bromo-4-(propylamino)benzonitrile
CID 43722910
3-bromo-4-[2-(2,2-difluoroethoxy)ethylamino]benzonitrile
CID 103081371
ethyl 2-[2-(5-bromo-4-fluoro-2-methylanilino)ethoxy]acetate
CID 107592905
ethyl 2-(2-bromo-4-cyanoanilino)propanoate
CID 82798391
2-(2-bromo-4-cyanoanilino)acetamide
CID 82797706
ethyl 4-(2-amino-4-cyanoanilino)butanoate
CID 64577491
ethyl 2-[2-(2,5-difluoroanilino)ethoxy]acetate
CID 103232811
ethyl 2-[2-(3-bromoanilino)ethoxy]acetate
CID 103234447
2-(2-bromo-4-cyanoanilino)-N-ethyl-N-methylacetamide
CID 104925790

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(2-bromo-4-cyanoanilino)ethoxy]acetate?
The IUPAC name of ethyl 2-[2-(2-bromo-4-cyanoanilino)ethoxy]acetate (CID 107791384) is ethyl 2-[2-(2-bromo-4-cyanoanilino)ethoxy]acetate.
What is the SMILES notation for ethyl 2-[2-(2-bromo-4-cyanoanilino)ethoxy]acetate?
The canonical SMILES for ethyl 2-[2-(2-bromo-4-cyanoanilino)ethoxy]acetate is CCOC(=O)COCCNc1ccc(C#N)cc1Br.
What is the InChIKey of ethyl 2-[2-(2-bromo-4-cyanoanilino)ethoxy]acetate?
The InChIKey is YQCWLWZKPDAXBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O3/c1-2-19-13(17)9-18-6-5-16-12-4-3-10(8-15)7-11(12)14/h3-4,7,16H,2,5-6,9H2,1H3.
What are the key properties of ethyl 2-[2-(2-bromo-4-cyanoanilino)ethoxy]acetate?
ethyl 2-[2-(2-bromo-4-cyanoanilino)ethoxy]acetate has a molecular weight of 327.18 g/mol, XLogP of 2.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(2-bromo-4-cyanoanilino)ethoxy]acetate is sourced from PubChem (CID 107791384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).