2-(2-bromo-4-cyano-N-propylanilino)-N-methylacetamide

C13H16BrN3O — CID 82797275

IUPAC2-(2-bromo-4-cyano-N-propylanilino)-N-methylacetamide
SMILESCCCN(CC(=O)NC)c1ccc(C#N)cc1Br
InChIInChI=1S/C13H16BrN3O/c1-3-6-17(9-13(18)16-2)12-5-4-10(8-15)7-11(12)14/h4-5,7H,3,6,9H2,1-2H3,(H,16,18)
InChIKeyLLDDGSHFGUVFKN-UHFFFAOYSA-N
MW310.19 g/mol
LogP2.28
Rot. Bonds5

About 2-(2-bromo-4-cyano-N-propylanilino)-N-methylacetamide

2-(2-bromo-4-cyano-N-propylanilino)-N-methylacetamide (PubChem CID 82797275) has the molecular formula C13H16BrN3O and a molecular weight of 310.19 g/mol. Its IUPAC name is 2-(2-bromo-4-cyano-N-propylanilino)-N-methylacetamide.

Molecular Properties

Compound Name2-(2-bromo-4-cyano-N-propylanilino)-N-methylacetamide
PubChem CID82797275
Molecular FormulaC13H16BrN3O
Molecular Weight310.19 g/mol
Exact Mass309.05
IUPAC Name2-(2-bromo-4-cyano-N-propylanilino)-N-methylacetamide
SMILESCCCN(CC(=O)NC)c1ccc(C#N)cc1Br
InChIInChI=1S/C13H16BrN3O/c1-3-6-17(9-13(18)16-2)12-5-4-10(8-15)7-11(12)14/h4-5,7H,3,6,9H2,1-2H3,(H,16,18)
InChIKeyLLDDGSHFGUVFKN-UHFFFAOYSA-N
XLogP2.28
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.19
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-4-[prop-2-enyl(propyl)amino]benzonitrile
CID 82798048
methyl 2-(2-bromo-4-cyano-N-(2-methoxy-2-oxoethyl)anilino)acetate
CID 82796975
3-bromo-4-[propyl(2,2,2-trifluoroethyl)amino]benzonitrile
CID 82797615
methyl 3-(2-bromo-4-cyano-N-ethylanilino)propanoate
CID 82801369
4-[(3-amino-2,2-dimethylpropyl)-propylamino]-3-bromobenzonitrile
CID 82808752
ethyl 2-[2-bromo-4-cyano-N-(2-methoxyethyl)anilino]acetate
CID 82798516
2-[(4-cyano-2-methylphenyl)methyl-propylamino]-N-methylacetamide
CID 114481086
2-[4-cyano-N-propyl-2-(trifluoromethyl)anilino]acetic acid
CID 122051561
4-[(2-aminophenyl)methyl-propylamino]-3-bromobenzonitrile
CID 82788895
2-(4-cyano-2-methyl-N-propylanilino)-N,N-dimethylacetamide
CID 54990395
2-(4-cyano-2-fluoro-N-methylanilino)-N-methylacetamide
CID 43657341
2-(2-amino-4-cyano-N-methylanilino)-N-methylacetamide
CID 43518183

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-cyano-N-propylanilino)-N-methylacetamide?
The IUPAC name of 2-(2-bromo-4-cyano-N-propylanilino)-N-methylacetamide (CID 82797275) is 2-(2-bromo-4-cyano-N-propylanilino)-N-methylacetamide.
What is the SMILES notation for 2-(2-bromo-4-cyano-N-propylanilino)-N-methylacetamide?
The canonical SMILES for 2-(2-bromo-4-cyano-N-propylanilino)-N-methylacetamide is CCCN(CC(=O)NC)c1ccc(C#N)cc1Br.
What is the InChIKey of 2-(2-bromo-4-cyano-N-propylanilino)-N-methylacetamide?
The InChIKey is LLDDGSHFGUVFKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O/c1-3-6-17(9-13(18)16-2)12-5-4-10(8-15)7-11(12)14/h4-5,7H,3,6,9H2,1-2H3,(H,16,18).
What are the key properties of 2-(2-bromo-4-cyano-N-propylanilino)-N-methylacetamide?
2-(2-bromo-4-cyano-N-propylanilino)-N-methylacetamide has a molecular weight of 310.19 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-cyano-N-propylanilino)-N-methylacetamide is sourced from PubChem (CID 82797275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).