butyl 2-(2,6-dibromo-4-methylanilino)acetate

C13H17Br2NO2 — CID 60823263

IUPACbutyl 2-(2,6-dibromo-4-methylanilino)acetate
SMILESCCCCOC(=O)CNc1c(Br)cc(C)cc1Br
InChIInChI=1S/C13H17Br2NO2/c1-3-4-5-18-12(17)8-16-13-10(14)6-9(2)7-11(13)15/h6-7,16H,3-5,8H2,1-2H3
InChIKeyMPFVOVSLSPOBBZ-UHFFFAOYSA-N
MW379.09 g/mol
LogP4.28
Rot. Bonds6

About butyl 2-(2,6-dibromo-4-methylanilino)acetate

butyl 2-(2,6-dibromo-4-methylanilino)acetate (PubChem CID 60823263) has the molecular formula C13H17Br2NO2 and a molecular weight of 379.09 g/mol. Its IUPAC name is butyl 2-(2,6-dibromo-4-methylanilino)acetate.

Molecular Properties

Compound Namebutyl 2-(2,6-dibromo-4-methylanilino)acetate
PubChem CID60823263
Molecular FormulaC13H17Br2NO2
Molecular Weight379.09 g/mol
Exact Mass376.96
IUPAC Namebutyl 2-(2,6-dibromo-4-methylanilino)acetate
SMILESCCCCOC(=O)CNc1c(Br)cc(C)cc1Br
InChIInChI=1S/C13H17Br2NO2/c1-3-4-5-18-12(17)8-16-13-10(14)6-9(2)7-11(13)15/h6-7,16H,3-5,8H2,1-2H3
InChIKeyMPFVOVSLSPOBBZ-UHFFFAOYSA-N
XLogP4.28
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.09
LogP ≤ 54.28
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-dibromoanilino)acetate
CID 107598810
butyl 2-(5-bromo-4-fluoro-2-methylanilino)acetate
CID 107591851
butyl 2-(3-bromo-4-fluoroanilino)acetate
CID 104777302
pentyl 2-(4-methylanilino)acetate
CID 61303910
butyl 2-(2-bromo-4-methylphenoxy)acetate
CID 54940989
butyl 2-[3-bromo-2-(methoxymethyl)anilino]acetate
CID 61166195
methyl 4-(2,6-dibromo-4-methylanilino)-2-ethylbut-2-enoate
CID 103236809
butyl 2-(3,4-difluoroanilino)acetate
CID 54917881
propyl 2-(2,6-dimethylanilino)acetate
CID 54052717
butyl 2-(3-acetamidoanilino)acetate
CID 54917754
butyl 2-[(4-methylphenyl)methylamino]acetate
CID 60679767
butyl 2-(3-chloro-2-methylanilino)acetate
CID 54917755

Frequently Asked Questions

What is the IUPAC name of butyl 2-(2,6-dibromo-4-methylanilino)acetate?
The IUPAC name of butyl 2-(2,6-dibromo-4-methylanilino)acetate (CID 60823263) is butyl 2-(2,6-dibromo-4-methylanilino)acetate.
What is the SMILES notation for butyl 2-(2,6-dibromo-4-methylanilino)acetate?
The canonical SMILES for butyl 2-(2,6-dibromo-4-methylanilino)acetate is CCCCOC(=O)CNc1c(Br)cc(C)cc1Br.
What is the InChIKey of butyl 2-(2,6-dibromo-4-methylanilino)acetate?
The InChIKey is MPFVOVSLSPOBBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Br2NO2/c1-3-4-5-18-12(17)8-16-13-10(14)6-9(2)7-11(13)15/h6-7,16H,3-5,8H2,1-2H3.
What are the key properties of butyl 2-(2,6-dibromo-4-methylanilino)acetate?
butyl 2-(2,6-dibromo-4-methylanilino)acetate has a molecular weight of 379.09 g/mol, XLogP of 4.28, 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-dibromo-4-methylanilino)acetate is sourced from PubChem (CID 60823263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).