ethyl 3-(3,4-dibromoanilino)propanoate

C11H13Br2NO2 — CID 23052858

IUPACethyl 3-(3,4-dibromoanilino)propanoate
SMILESCCOC(=O)CCNc1ccc(Br)c(Br)c1
InChIInChI=1S/C11H13Br2NO2/c1-2-16-11(15)5-6-14-8-3-4-9(12)10(13)7-8/h3-4,7,14H,2,5-6H2,1H3
InChIKeyKXYKWCYQCYZWJQ-UHFFFAOYSA-N
MW351.04 g/mol
LogP3.58
Rot. Bonds5

About ethyl 3-(3,4-dibromoanilino)propanoate

ethyl 3-(3,4-dibromoanilino)propanoate (PubChem CID 23052858) has the molecular formula C11H13Br2NO2 and a molecular weight of 351.04 g/mol. Its IUPAC name is ethyl 3-(3,4-dibromoanilino)propanoate.

Molecular Properties

Compound Nameethyl 3-(3,4-dibromoanilino)propanoate
PubChem CID23052858
Molecular FormulaC11H13Br2NO2
Molecular Weight351.04 g/mol
Exact Mass348.93
IUPAC Nameethyl 3-(3,4-dibromoanilino)propanoate
SMILESCCOC(=O)CCNc1ccc(Br)c(Br)c1
InChIInChI=1S/C11H13Br2NO2/c1-2-16-11(15)5-6-14-8-3-4-9(12)10(13)7-8/h3-4,7,14H,2,5-6H2,1H3
InChIKeyKXYKWCYQCYZWJQ-UHFFFAOYSA-N
XLogP3.58
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.04
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-(4-methylanilino)propanoate
CID 23052674
ethyl 3-anilinopropanoate
CID 10910393
ethyl 3-(3-ethylanilino)propanoate
CID 43365421
ethyl 3-(3-carbamoylanilino)propanoate
CID 114003548
ethyl 3-(3-chloro-4-methoxyanilino)propanoate
CID 43174181
ethyl 3-(1-benzothiophen-5-ylamino)propanoate
CID 65474309
3-(3,5-dimethylanilino)propanamide;ethyl 3-(3,5-dimethylanilino)propanoate;methane
CID 160767961
ethyl 4-(3-bromoanilino)butanoate
CID 67442615
ethyl 3-(3-chloro-4-cyanoanilino)propanoate
CID 43365474
ethyl 3-[2-bromo-4-(trifluoromethyl)anilino]propanoate
CID 113325973
ethyl 3-[(4-bromo-3-hydroxybenzoyl)amino]propanoate
CID 103830570
ethyl 3-[[2-(ethylamino)-4-pyridinyl]amino]propanoate
CID 113367744

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3,4-dibromoanilino)propanoate?
The IUPAC name of ethyl 3-(3,4-dibromoanilino)propanoate (CID 23052858) is ethyl 3-(3,4-dibromoanilino)propanoate.
What is the SMILES notation for ethyl 3-(3,4-dibromoanilino)propanoate?
The canonical SMILES for ethyl 3-(3,4-dibromoanilino)propanoate is CCOC(=O)CCNc1ccc(Br)c(Br)c1.
What is the InChIKey of ethyl 3-(3,4-dibromoanilino)propanoate?
The InChIKey is KXYKWCYQCYZWJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Br2NO2/c1-2-16-11(15)5-6-14-8-3-4-9(12)10(13)7-8/h3-4,7,14H,2,5-6H2,1H3.
What are the key properties of ethyl 3-(3,4-dibromoanilino)propanoate?
ethyl 3-(3,4-dibromoanilino)propanoate has a molecular weight of 351.04 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3,4-dibromoanilino)propanoate is sourced from PubChem (CID 23052858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).