2-(5-bromo-2-cyanoanilino)-N-(2-methylpropyl)acetamide

C13H16BrN3O — CID 114902151

IUPAC2-(5-bromo-2-cyanoanilino)-N-(2-methylpropyl)acetamide
SMILESCC(C)CNC(=O)CNc1cc(Br)ccc1C#N
InChIInChI=1S/C13H16BrN3O/c1-9(2)7-17-13(18)8-16-12-5-11(14)4-3-10(12)6-15/h3-5,9,16H,7-8H2,1-2H3,(H,17,18)
InChIKeyHZLDNADRVCDPKZ-UHFFFAOYSA-N
MW310.19 g/mol
LogP2.50
Rot. Bonds5

About 2-(5-bromo-2-cyanoanilino)-N-(2-methylpropyl)acetamide

2-(5-bromo-2-cyanoanilino)-N-(2-methylpropyl)acetamide (PubChem CID 114902151) has the molecular formula C13H16BrN3O and a molecular weight of 310.19 g/mol. Its IUPAC name is 2-(5-bromo-2-cyanoanilino)-N-(2-methylpropyl)acetamide.

Molecular Properties

Compound Name2-(5-bromo-2-cyanoanilino)-N-(2-methylpropyl)acetamide
PubChem CID114902151
Molecular FormulaC13H16BrN3O
Molecular Weight310.19 g/mol
Exact Mass309.05
IUPAC Name2-(5-bromo-2-cyanoanilino)-N-(2-methylpropyl)acetamide
SMILESCC(C)CNC(=O)CNc1cc(Br)ccc1C#N
InChIInChI=1S/C13H16BrN3O/c1-9(2)7-17-13(18)8-16-12-5-11(14)4-3-10(12)6-15/h3-5,9,16H,7-8H2,1-2H3,(H,17,18)
InChIKeyHZLDNADRVCDPKZ-UHFFFAOYSA-N
XLogP2.50
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.19
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5-bromo-2-cyanoanilino)-N-ethylacetamide
CID 114901468
2-(5-bromo-2-cyanoanilino)-N-pentan-2-ylacetamide
CID 107797820
2-(5-bromo-2-cyanoanilino)-N-(2-cyanoethyl)acetamide
CID 107797867
2-(5-bromo-2-cyanoanilino)-N-carbamoylacetamide
CID 107798022
2-(5-bromo-2-cyanoanilino)-N-methyl-N-propan-2-ylacetamide
CID 107797925
4-bromo-2-[2-(dimethylamino)propylamino]benzonitrile
CID 114901721
2-(4-bromo-2-cyano-N-methylanilino)-N-(2-methylpropyl)acetamide
CID 114890848
2-(5-chloro-2-cyanoanilino)-N-(3-methylbutyl)acetamide
CID 64919197
2-amino-3-(5-bromo-2-cyanoanilino)propanoic acid
CID 107799360
2-(4-cyano-2-fluoroanilino)-N-(2-methylpropyl)acetamide
CID 78916121
(2S)-2-amino-N-(5-bromo-2-cyanophenyl)-4-methylpentanamide
CID 107798203
4-bromo-2-(2-propan-2-ylsulfonylethylamino)benzonitrile
CID 114002525

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-cyanoanilino)-N-(2-methylpropyl)acetamide?
The IUPAC name of 2-(5-bromo-2-cyanoanilino)-N-(2-methylpropyl)acetamide (CID 114902151) is 2-(5-bromo-2-cyanoanilino)-N-(2-methylpropyl)acetamide.
What is the SMILES notation for 2-(5-bromo-2-cyanoanilino)-N-(2-methylpropyl)acetamide?
The canonical SMILES for 2-(5-bromo-2-cyanoanilino)-N-(2-methylpropyl)acetamide is CC(C)CNC(=O)CNc1cc(Br)ccc1C#N.
What is the InChIKey of 2-(5-bromo-2-cyanoanilino)-N-(2-methylpropyl)acetamide?
The InChIKey is HZLDNADRVCDPKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O/c1-9(2)7-17-13(18)8-16-12-5-11(14)4-3-10(12)6-15/h3-5,9,16H,7-8H2,1-2H3,(H,17,18).
What are the key properties of 2-(5-bromo-2-cyanoanilino)-N-(2-methylpropyl)acetamide?
2-(5-bromo-2-cyanoanilino)-N-(2-methylpropyl)acetamide has a molecular weight of 310.19 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-cyanoanilino)-N-(2-methylpropyl)acetamide is sourced from PubChem (CID 114902151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).