ethyl 2-[2-(3-bromoanilino)ethoxy]acetate

C12H16BrNO3 — CID 103234447

IUPACethyl 2-[2-(3-bromoanilino)ethoxy]acetate
SMILESCCOC(=O)COCCNc1cccc(Br)c1
InChIInChI=1S/C12H16BrNO3/c1-2-17-12(15)9-16-7-6-14-11-5-3-4-10(13)8-11/h3-5,8,14H,2,6-7,9H2,1H3
InChIKeyLHFMYHXLWWHULI-UHFFFAOYSA-N
MW302.17 g/mol
LogP2.44
Rot. Bonds7

About ethyl 2-[2-(3-bromoanilino)ethoxy]acetate

ethyl 2-[2-(3-bromoanilino)ethoxy]acetate (PubChem CID 103234447) has the molecular formula C12H16BrNO3 and a molecular weight of 302.17 g/mol. Its IUPAC name is ethyl 2-[2-(3-bromoanilino)ethoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(3-bromoanilino)ethoxy]acetate
PubChem CID103234447
Molecular FormulaC12H16BrNO3
Molecular Weight302.17 g/mol
Exact Mass301.03
IUPAC Nameethyl 2-[2-(3-bromoanilino)ethoxy]acetate
SMILESCCOC(=O)COCCNc1cccc(Br)c1
InChIInChI=1S/C12H16BrNO3/c1-2-17-12(15)9-16-7-6-14-11-5-3-4-10(13)8-11/h3-5,8,14H,2,6-7,9H2,1H3
InChIKeyLHFMYHXLWWHULI-UHFFFAOYSA-N
XLogP2.44
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 52.44
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

ethyl 4-(3-bromoanilino)butanoate
CID 67442615
ethyl 2-[2-(5-bromo-2-iodoanilino)ethoxy]acetate
CID 114260627
ethyl 2-[2-[4-methyl-3-(trifluoromethyl)anilino]ethoxy]acetate
CID 103246942
ethyl 2-[2-(3,5-dichloro-4-fluoroanilino)ethoxy]acetate
CID 107575606
ethyl 2-[2-[4-(difluoromethoxy)anilino]ethoxy]acetate
CID 103237096
ethyl 2-[2-(5-bromo-4-fluoro-2-methylanilino)ethoxy]acetate
CID 107592905
ethyl (3R)-3-(3-bromoanilino)butanoate
CID 101375260
ethyl 2-[2-(2,5-difluoroanilino)ethoxy]acetate
CID 103232811
3-(2-ethoxyethylamino)benzoic acid
CID 102822375
3-bromo-N-[2-(3-methoxypropoxy)ethyl]aniline
CID 62566662
ethyl 3-(3-carbamoylanilino)propanoate
CID 114003548
3-bromo-N-[2-(2-ethoxyphenoxy)ethyl]aniline
CID 62573032

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(3-bromoanilino)ethoxy]acetate?
The IUPAC name of ethyl 2-[2-(3-bromoanilino)ethoxy]acetate (CID 103234447) is ethyl 2-[2-(3-bromoanilino)ethoxy]acetate.
What is the SMILES notation for ethyl 2-[2-(3-bromoanilino)ethoxy]acetate?
The canonical SMILES for ethyl 2-[2-(3-bromoanilino)ethoxy]acetate is CCOC(=O)COCCNc1cccc(Br)c1.
What is the InChIKey of ethyl 2-[2-(3-bromoanilino)ethoxy]acetate?
The InChIKey is LHFMYHXLWWHULI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO3/c1-2-17-12(15)9-16-7-6-14-11-5-3-4-10(13)8-11/h3-5,8,14H,2,6-7,9H2,1H3.
What are the key properties of ethyl 2-[2-(3-bromoanilino)ethoxy]acetate?
ethyl 2-[2-(3-bromoanilino)ethoxy]acetate has a molecular weight of 302.17 g/mol, XLogP of 2.44, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(3-bromoanilino)ethoxy]acetate is sourced from PubChem (CID 103234447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).