2-(2-bromo-4-cyanoanilino)-N-ethyl-N-methylacetamide

C12H14BrN3O — CID 104925790

IUPAC2-(2-bromo-4-cyanoanilino)-N-ethyl-N-methylacetamide
SMILESCCN(C)C(=O)CNc1ccc(C#N)cc1Br
InChIInChI=1S/C12H14BrN3O/c1-3-16(2)12(17)8-15-11-5-4-9(7-14)6-10(11)13/h4-6,15H,3,8H2,1-2H3
InChIKeySQOKJEDMJLFGBE-UHFFFAOYSA-N
MW296.17 g/mol
LogP2.21
Rot. Bonds4

About 2-(2-bromo-4-cyanoanilino)-N-ethyl-N-methylacetamide

2-(2-bromo-4-cyanoanilino)-N-ethyl-N-methylacetamide (PubChem CID 104925790) has the molecular formula C12H14BrN3O and a molecular weight of 296.17 g/mol. Its IUPAC name is 2-(2-bromo-4-cyanoanilino)-N-ethyl-N-methylacetamide.

Molecular Properties

Compound Name2-(2-bromo-4-cyanoanilino)-N-ethyl-N-methylacetamide
PubChem CID104925790
Molecular FormulaC12H14BrN3O
Molecular Weight296.17 g/mol
Exact Mass295.03
IUPAC Name2-(2-bromo-4-cyanoanilino)-N-ethyl-N-methylacetamide
SMILESCCN(C)C(=O)CNc1ccc(C#N)cc1Br
InChIInChI=1S/C12H14BrN3O/c1-3-16(2)12(17)8-15-11-5-4-9(7-14)6-10(11)13/h4-6,15H,3,8H2,1-2H3
InChIKeySQOKJEDMJLFGBE-UHFFFAOYSA-N
XLogP2.21
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.17
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(2-bromo-4-cyanoanilino)-N-ethyl-N-methylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-bromo-4-cyanoanilino)-N-methyl-N-propan-2-ylacetamide
CID 107789738
2-(2-bromo-4-cyanoanilino)acetamide
CID 82797706
ethyl 2-[(2-bromo-4-cyanoanilino)methyl]prop-2-enoate
CID 107791389
2-(2-bromo-4-cyanoanilino)-N-(4-methylphenyl)acetamide
CID 107789712
3-bromo-4-(propylamino)benzonitrile
CID 43722910
2-(4-cyano-2-methylanilino)-N,N-dimethylacetamide
CID 60929299
2-(2-bromo-4-cyanoanilino)-N-phenylacetamide
CID 107789540
3-bromo-4-[3-(diethylamino)propylamino]benzonitrile
CID 82798589
2-(2-bromo-4-cyanoanilino)-N-(2,2,2-trifluoroethyl)acetamide
CID 103865855
3-bromo-4-(prop-2-ynylamino)benzonitrile
CID 63952279
3-bromo-4-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]benzonitrile
CID 113341517
ethyl 2-[2-(2-bromo-4-cyanoanilino)ethoxy]acetate
CID 107791384

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-cyanoanilino)-N-ethyl-N-methylacetamide?
The IUPAC name of 2-(2-bromo-4-cyanoanilino)-N-ethyl-N-methylacetamide (CID 104925790) is 2-(2-bromo-4-cyanoanilino)-N-ethyl-N-methylacetamide.
What is the SMILES notation for 2-(2-bromo-4-cyanoanilino)-N-ethyl-N-methylacetamide?
The canonical SMILES for 2-(2-bromo-4-cyanoanilino)-N-ethyl-N-methylacetamide is CCN(C)C(=O)CNc1ccc(C#N)cc1Br.
What is the InChIKey of 2-(2-bromo-4-cyanoanilino)-N-ethyl-N-methylacetamide?
The InChIKey is SQOKJEDMJLFGBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O/c1-3-16(2)12(17)8-15-11-5-4-9(7-14)6-10(11)13/h4-6,15H,3,8H2,1-2H3.
What are the key properties of 2-(2-bromo-4-cyanoanilino)-N-ethyl-N-methylacetamide?
2-(2-bromo-4-cyanoanilino)-N-ethyl-N-methylacetamide has a molecular weight of 296.17 g/mol, XLogP of 2.21, 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-cyanoanilino)-N-ethyl-N-methylacetamide is sourced from PubChem (CID 104925790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).