2-(5-bromo-2-cyanoanilino)-N-methyl-N-propan-2-ylacetamide

C13H16BrN3O — CID 107797925

IUPAC2-(5-bromo-2-cyanoanilino)-N-methyl-N-propan-2-ylacetamide
SMILESCC(C)N(C)C(=O)CNc1cc(Br)ccc1C#N
InChIInChI=1S/C13H16BrN3O/c1-9(2)17(3)13(18)8-16-12-6-11(14)5-4-10(12)7-15/h4-6,9,16H,8H2,1-3H3
InChIKeyPPELSPOYWWJAJY-UHFFFAOYSA-N
MW310.19 g/mol
LogP2.60
Rot. Bonds4

About 2-(5-bromo-2-cyanoanilino)-N-methyl-N-propan-2-ylacetamide

2-(5-bromo-2-cyanoanilino)-N-methyl-N-propan-2-ylacetamide (PubChem CID 107797925) has the molecular formula C13H16BrN3O and a molecular weight of 310.19 g/mol. Its IUPAC name is 2-(5-bromo-2-cyanoanilino)-N-methyl-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-(5-bromo-2-cyanoanilino)-N-methyl-N-propan-2-ylacetamide
PubChem CID107797925
Molecular FormulaC13H16BrN3O
Molecular Weight310.19 g/mol
Exact Mass309.05
IUPAC Name2-(5-bromo-2-cyanoanilino)-N-methyl-N-propan-2-ylacetamide
SMILESCC(C)N(C)C(=O)CNc1cc(Br)ccc1C#N
InChIInChI=1S/C13H16BrN3O/c1-9(2)17(3)13(18)8-16-12-6-11(14)5-4-10(12)7-15/h4-6,9,16H,8H2,1-3H3
InChIKeyPPELSPOYWWJAJY-UHFFFAOYSA-N
XLogP2.60
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.19
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-cyanoanilino)-N-methyl-N-propan-2-ylacetamide
CID 28580926
2-(2-bromo-4-cyanoanilino)-N-methyl-N-propan-2-ylacetamide
CID 107789738
2-(5-bromo-2-cyanoanilino)-N-(2-methylpropyl)acetamide
CID 114902151
2-(5-bromo-2-cyanoanilino)-N-pentan-2-ylacetamide
CID 107797820
4-bromo-2-[2-(dimethylamino)propylamino]benzonitrile
CID 114901721
2-(5-bromo-2-cyanoanilino)-N-ethylacetamide
CID 114901468
2-(5-bromo-2-cyanoanilino)-N-carbamoylacetamide
CID 107798022
4-bromo-2-(2-propan-2-ylsulfonylethylamino)benzonitrile
CID 114002525
4-bromo-2-[[3-(dimethylamino)-2-hydroxypropyl]amino]benzonitrile
CID 107797873
2-(5-bromo-2-cyanoanilino)-N-(2-cyanoethyl)acetamide
CID 107797867
2-(2-cyano-3-methylanilino)-N-methyl-N-propan-2-ylacetamide
CID 107804405
3-(5-bromo-2-cyanoanilino)propanoic acid
CID 114900871

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-cyanoanilino)-N-methyl-N-propan-2-ylacetamide?
The IUPAC name of 2-(5-bromo-2-cyanoanilino)-N-methyl-N-propan-2-ylacetamide (CID 107797925) is 2-(5-bromo-2-cyanoanilino)-N-methyl-N-propan-2-ylacetamide.
What is the SMILES notation for 2-(5-bromo-2-cyanoanilino)-N-methyl-N-propan-2-ylacetamide?
The canonical SMILES for 2-(5-bromo-2-cyanoanilino)-N-methyl-N-propan-2-ylacetamide is CC(C)N(C)C(=O)CNc1cc(Br)ccc1C#N.
What is the InChIKey of 2-(5-bromo-2-cyanoanilino)-N-methyl-N-propan-2-ylacetamide?
The InChIKey is PPELSPOYWWJAJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O/c1-9(2)17(3)13(18)8-16-12-6-11(14)5-4-10(12)7-15/h4-6,9,16H,8H2,1-3H3.
What are the key properties of 2-(5-bromo-2-cyanoanilino)-N-methyl-N-propan-2-ylacetamide?
2-(5-bromo-2-cyanoanilino)-N-methyl-N-propan-2-ylacetamide has a molecular weight of 310.19 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-cyanoanilino)-N-methyl-N-propan-2-ylacetamide is sourced from PubChem (CID 107797925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).