ethyl 3-(2,6-dibromoanilino)butanoate

C12H15Br2NO2 — CID 107598977

IUPACethyl 3-(2,6-dibromoanilino)butanoate
SMILESCCOC(=O)CC(C)Nc1c(Br)cccc1Br
InChIInChI=1S/C12H15Br2NO2/c1-3-17-11(16)7-8(2)15-12-9(13)5-4-6-10(12)14/h4-6,8,15H,3,7H2,1-2H3
InChIKeyWATDVKLYKCFKRD-UHFFFAOYSA-N
MW365.07 g/mol
LogP3.97
Rot. Bonds5

About ethyl 3-(2,6-dibromoanilino)butanoate

ethyl 3-(2,6-dibromoanilino)butanoate (PubChem CID 107598977) has the molecular formula C12H15Br2NO2 and a molecular weight of 365.07 g/mol. Its IUPAC name is ethyl 3-(2,6-dibromoanilino)butanoate.

Molecular Properties

Compound Nameethyl 3-(2,6-dibromoanilino)butanoate
PubChem CID107598977
Molecular FormulaC12H15Br2NO2
Molecular Weight365.07 g/mol
Exact Mass362.95
IUPAC Nameethyl 3-(2,6-dibromoanilino)butanoate
SMILESCCOC(=O)CC(C)Nc1c(Br)cccc1Br
InChIInChI=1S/C12H15Br2NO2/c1-3-17-11(16)7-8(2)15-12-9(13)5-4-6-10(12)14/h4-6,8,15H,3,7H2,1-2H3
InChIKeyWATDVKLYKCFKRD-UHFFFAOYSA-N
XLogP3.97
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.07
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-(3-bromo-2-methylanilino)butanoate
CID 107633896
ethyl (3R)-3-(3-bromoanilino)butanoate
CID 101375260
ethyl 3-[(3-bromo-2-chlorobenzoyl)amino]butanoate
CID 122136457
ethyl 3-(4-bromo-3-methoxyanilino)butanoate
CID 82867925
ethyl 3-(2-bromophenyl)butanoate
CID 21217383
ethyl 3-[(3-bromoquinolin-8-yl)amino]butanoate
CID 116784151
ethyl 4-(2-bromophenyl)-3,4-dihydroxybutanoate
CID 171898431
2-(2,6-dibromoanilino)butanoic acid
CID 107597732
ethyl 3-[(4-ethoxy-4-oxobutan-2-yl)amino]butanoate
CID 121011286
(3R)-3-(2-bromo-6-nitroanilino)butanoic acid
CID 121271764
ethyl 3-[(5-methylquinazolin-4-yl)amino]butanoate
CID 133363416
ethyl (3S)-3-[[2-(3-methylanilino)-2-oxoacetyl]amino]butanoate
CID 97334636

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,6-dibromoanilino)butanoate?
The IUPAC name of ethyl 3-(2,6-dibromoanilino)butanoate (CID 107598977) is ethyl 3-(2,6-dibromoanilino)butanoate.
What is the SMILES notation for ethyl 3-(2,6-dibromoanilino)butanoate?
The canonical SMILES for ethyl 3-(2,6-dibromoanilino)butanoate is CCOC(=O)CC(C)Nc1c(Br)cccc1Br.
What is the InChIKey of ethyl 3-(2,6-dibromoanilino)butanoate?
The InChIKey is WATDVKLYKCFKRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Br2NO2/c1-3-17-11(16)7-8(2)15-12-9(13)5-4-6-10(12)14/h4-6,8,15H,3,7H2,1-2H3.
What are the key properties of ethyl 3-(2,6-dibromoanilino)butanoate?
ethyl 3-(2,6-dibromoanilino)butanoate has a molecular weight of 365.07 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,6-dibromoanilino)butanoate is sourced from PubChem (CID 107598977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).