[2-(2-bromo-4-methylanilino)-2-oxoethyl] 3,3-dimethylbutanoate

C15H20BrNO3 — CID 7950953

IUPAC[2-(2-bromo-4-methylanilino)-2-oxoethyl] 3,3-dimethylbutanoate
SMILESCc1ccc(NC(=O)COC(=O)CC(C)(C)C)c(Br)c1
InChIInChI=1S/C15H20BrNO3/c1-10-5-6-12(11(16)7-10)17-13(18)9-20-14(19)8-15(2,3)4/h5-7H,8-9H2,1-4H3,(H,17,18)
InChIKeyIWJAGHREGBINKV-UHFFFAOYSA-N
MW342.23 g/mol
LogP3.68
Rot. Bonds4

About [2-(2-bromo-4-methylanilino)-2-oxoethyl] 3,3-dimethylbutanoate

[2-(2-bromo-4-methylanilino)-2-oxoethyl] 3,3-dimethylbutanoate (PubChem CID 7950953) has the molecular formula C15H20BrNO3 and a molecular weight of 342.23 g/mol. Its IUPAC name is [2-(2-bromo-4-methylanilino)-2-oxoethyl] 3,3-dimethylbutanoate.

Molecular Properties

Compound Name[2-(2-bromo-4-methylanilino)-2-oxoethyl] 3,3-dimethylbutanoate
PubChem CID7950953
Molecular FormulaC15H20BrNO3
Molecular Weight342.23 g/mol
Exact Mass341.06
IUPAC Name[2-(2-bromo-4-methylanilino)-2-oxoethyl] 3,3-dimethylbutanoate
SMILESCc1ccc(NC(=O)COC(=O)CC(C)(C)C)c(Br)c1
InChIInChI=1S/C15H20BrNO3/c1-10-5-6-12(11(16)7-10)17-13(18)9-20-14(19)8-15(2,3)4/h5-7H,8-9H2,1-4H3,(H,17,18)
InChIKeyIWJAGHREGBINKV-UHFFFAOYSA-N
XLogP3.68
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.23
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [2-(2-bromo-4-methylanilino)-2-oxoethyl] 3,3-dimethylbutanoate with MolForge

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Related Compounds

[2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-acetamidopropanoate
CID 7197836
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 2-(2-fluorophenyl)acetate
CID 7796359
[2-(2-bromo-4-methylanilino)-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 7860744
4-O-[2-(2-bromo-4-methylanilino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239682
N,N'-bis(2-bromo-4-methylphenyl)butanediamide
CID 1039655
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 3,3-dimethylbutanoate
CID 2349949
[2-(2-bromo-4-methylanilino)-2-oxoethyl] (2R)-2-hydroxy-2-phenylacetate
CID 7834241
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate
CID 27988295
N-(2-bromo-4-methylphenyl)-2-(3,5-dimethoxyphenoxy)acetamide
CID 7713871
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate
CID 55473570
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-cyanobenzoate
CID 2350848
N'-(2-bromo-4-methylphenyl)-2-methylbutanediamide
CID 82124662

Frequently Asked Questions

What is the IUPAC name of [2-(2-bromo-4-methylanilino)-2-oxoethyl] 3,3-dimethylbutanoate?
The IUPAC name of [2-(2-bromo-4-methylanilino)-2-oxoethyl] 3,3-dimethylbutanoate (CID 7950953) is [2-(2-bromo-4-methylanilino)-2-oxoethyl] 3,3-dimethylbutanoate.
What is the SMILES notation for [2-(2-bromo-4-methylanilino)-2-oxoethyl] 3,3-dimethylbutanoate?
The canonical SMILES for [2-(2-bromo-4-methylanilino)-2-oxoethyl] 3,3-dimethylbutanoate is Cc1ccc(NC(=O)COC(=O)CC(C)(C)C)c(Br)c1.
What is the InChIKey of [2-(2-bromo-4-methylanilino)-2-oxoethyl] 3,3-dimethylbutanoate?
The InChIKey is IWJAGHREGBINKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO3/c1-10-5-6-12(11(16)7-10)17-13(18)9-20-14(19)8-15(2,3)4/h5-7H,8-9H2,1-4H3,(H,17,18).
What are the key properties of [2-(2-bromo-4-methylanilino)-2-oxoethyl] 3,3-dimethylbutanoate?
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 3,3-dimethylbutanoate has a molecular weight of 342.23 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bromo-4-methylanilino)-2-oxoethyl] 3,3-dimethylbutanoate is sourced from PubChem (CID 7950953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).