butyl 2-(2,6-dibromoanilino)acetate

C12H15Br2NO2 — CID 107598810

IUPACbutyl 2-(2,6-dibromoanilino)acetate
SMILESCCCCOC(=O)CNc1c(Br)cccc1Br
InChIInChI=1S/C12H15Br2NO2/c1-2-3-7-17-11(16)8-15-12-9(13)5-4-6-10(12)14/h4-6,15H,2-3,7-8H2,1H3
InChIKeyVWFFDTKDTHHYSA-UHFFFAOYSA-N
MW365.07 g/mol
LogP3.97
Rot. Bonds6

About butyl 2-(2,6-dibromoanilino)acetate

butyl 2-(2,6-dibromoanilino)acetate (PubChem CID 107598810) has the molecular formula C12H15Br2NO2 and a molecular weight of 365.07 g/mol. Its IUPAC name is butyl 2-(2,6-dibromoanilino)acetate.

Molecular Properties

Compound Namebutyl 2-(2,6-dibromoanilino)acetate
PubChem CID107598810
Molecular FormulaC12H15Br2NO2
Molecular Weight365.07 g/mol
Exact Mass362.95
IUPAC Namebutyl 2-(2,6-dibromoanilino)acetate
SMILESCCCCOC(=O)CNc1c(Br)cccc1Br
InChIInChI=1S/C12H15Br2NO2/c1-2-3-7-17-11(16)8-15-12-9(13)5-4-6-10(12)14/h4-6,15H,2-3,7-8H2,1H3
InChIKeyVWFFDTKDTHHYSA-UHFFFAOYSA-N
XLogP3.97
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
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

Computed Properties (RDKit)

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

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Related Compounds

butyl 2-(2,6-dibromo-4-methylanilino)acetate
CID 60823263
butyl 2-[3-bromo-2-(methoxymethyl)anilino]acetate
CID 61166195
butyl 2-(3-bromo-4-fluoroanilino)acetate
CID 104777302
propyl 2-(2,6-dimethylanilino)acetate
CID 54052717
butyl 2-(3-acetamidoanilino)acetate
CID 54917754
butyl 2-(3-chloro-2-methylanilino)acetate
CID 54917755
2,6-dibromo-N-[(4-butoxyphenyl)methyl]aniline
CID 107596913
heptyl 2-anilinoacetate
CID 61302862
ethyl 2-(2-bromo-6-nitroanilino)acetate
CID 176550415
2-(2,6-dibromoanilino)-N-propylacetamide
CID 107598911
ethyl 2-[(2,6-dibromoanilino)methyl]prop-2-enoate
CID 107601034
butyl 2-(5-bromo-4-fluoro-2-methylanilino)acetate
CID 107591851

Frequently Asked Questions

What is the IUPAC name of butyl 2-(2,6-dibromoanilino)acetate?
The IUPAC name of butyl 2-(2,6-dibromoanilino)acetate (CID 107598810) is butyl 2-(2,6-dibromoanilino)acetate.
What is the SMILES notation for butyl 2-(2,6-dibromoanilino)acetate?
The canonical SMILES for butyl 2-(2,6-dibromoanilino)acetate is CCCCOC(=O)CNc1c(Br)cccc1Br.
What is the InChIKey of butyl 2-(2,6-dibromoanilino)acetate?
The InChIKey is VWFFDTKDTHHYSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Br2NO2/c1-2-3-7-17-11(16)8-15-12-9(13)5-4-6-10(12)14/h4-6,15H,2-3,7-8H2,1H3.
What are the key properties of butyl 2-(2,6-dibromoanilino)acetate?
butyl 2-(2,6-dibromoanilino)acetate has a molecular weight of 365.07 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(2,6-dibromoanilino)acetate is sourced from PubChem (CID 107598810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).