2-(2-bromo-4-cyanoanilino)-N-methyl-N-propan-2-ylacetamide

C13H16BrN3O — CID 107789738

IUPAC2-(2-bromo-4-cyanoanilino)-N-methyl-N-propan-2-ylacetamide
SMILESCC(C)N(C)C(=O)CNc1ccc(C#N)cc1Br
InChIInChI=1S/C13H16BrN3O/c1-9(2)17(3)13(18)8-16-12-5-4-10(7-15)6-11(12)14/h4-6,9,16H,8H2,1-3H3
InChIKeyMWSBNBFEZCJBAI-UHFFFAOYSA-N
MW310.19 g/mol
LogP2.60
Rot. Bonds4

About 2-(2-bromo-4-cyanoanilino)-N-methyl-N-propan-2-ylacetamide

2-(2-bromo-4-cyanoanilino)-N-methyl-N-propan-2-ylacetamide (PubChem CID 107789738) has the molecular formula C13H16BrN3O and a molecular weight of 310.19 g/mol. Its IUPAC name is 2-(2-bromo-4-cyanoanilino)-N-methyl-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-(2-bromo-4-cyanoanilino)-N-methyl-N-propan-2-ylacetamide
PubChem CID107789738
Molecular FormulaC13H16BrN3O
Molecular Weight310.19 g/mol
Exact Mass309.05
IUPAC Name2-(2-bromo-4-cyanoanilino)-N-methyl-N-propan-2-ylacetamide
SMILESCC(C)N(C)C(=O)CNc1ccc(C#N)cc1Br
InChIInChI=1S/C13H16BrN3O/c1-9(2)17(3)13(18)8-16-12-5-4-10(7-15)6-11(12)14/h4-6,9,16H,8H2,1-3H3
InChIKeyMWSBNBFEZCJBAI-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-bromo-4-cyanoanilino)-N-ethyl-N-methylacetamide
CID 104925790
2-(5-bromo-2-cyanoanilino)-N-methyl-N-propan-2-ylacetamide
CID 107797925
2-(2-bromo-4-cyanoanilino)acetamide
CID 82797706
3-bromo-4-[2-[methyl(propan-2-yl)amino]ethylamino]benzonitrile
CID 82712882
2-(2-cyanoanilino)-N-methyl-N-propan-2-ylacetamide
CID 28580926
ethyl 2-[(2-bromo-4-cyanoanilino)methyl]prop-2-enoate
CID 107791389
2-(2-acetyl-5-cyanoanilino)-N,N-dimethylacetamide
CID 133466049
3-bromo-4-(2,3-dimethylbutylamino)benzonitrile
CID 82797095
2-(2-bromo-4-cyanoanilino)-N-(4-methylphenyl)acetamide
CID 107789712
2-(4-cyano-2-methylanilino)-N,N-dimethylacetamide
CID 60929299
2-[(2-bromo-4-cyanophenyl)sulfamoyl]propanoic acid
CID 54947598
3-bromo-4-(2-propan-2-ylsulfonylethylamino)benzonitrile
CID 107789472

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-cyanoanilino)-N-methyl-N-propan-2-ylacetamide?
The IUPAC name of 2-(2-bromo-4-cyanoanilino)-N-methyl-N-propan-2-ylacetamide (CID 107789738) is 2-(2-bromo-4-cyanoanilino)-N-methyl-N-propan-2-ylacetamide.
What is the SMILES notation for 2-(2-bromo-4-cyanoanilino)-N-methyl-N-propan-2-ylacetamide?
The canonical SMILES for 2-(2-bromo-4-cyanoanilino)-N-methyl-N-propan-2-ylacetamide is CC(C)N(C)C(=O)CNc1ccc(C#N)cc1Br.
What is the InChIKey of 2-(2-bromo-4-cyanoanilino)-N-methyl-N-propan-2-ylacetamide?
The InChIKey is MWSBNBFEZCJBAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O/c1-9(2)17(3)13(18)8-16-12-5-4-10(7-15)6-11(12)14/h4-6,9,16H,8H2,1-3H3.
What are the key properties of 2-(2-bromo-4-cyanoanilino)-N-methyl-N-propan-2-ylacetamide?
2-(2-bromo-4-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-(2-bromo-4-cyanoanilino)-N-methyl-N-propan-2-ylacetamide is sourced from PubChem (CID 107789738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).