3-(5-bromo-2-cyanoanilino)-N,2,2-trimethylpropanamide

C13H16BrN3O — CID 114167373

IUPAC3-(5-bromo-2-cyanoanilino)-N,2,2-trimethylpropanamide
SMILESCNC(=O)C(C)(C)CNc1cc(Br)ccc1C#N
InChIInChI=1S/C13H16BrN3O/c1-13(2,12(18)16-3)8-17-11-6-10(14)5-4-9(11)7-15/h4-6,17H,8H2,1-3H3,(H,16,18)
InChIKeyDUMFIUMRCYAZSI-UHFFFAOYSA-N
MW310.20 g/mol
LogP2.50
Rot. Bonds4

About 3-(5-bromo-2-cyanoanilino)-N,2,2-trimethylpropanamide

3-(5-bromo-2-cyanoanilino)-N,2,2-trimethylpropanamide (PubChem CID 114167373) has the molecular formula C13H16BrN3O and a molecular weight of 310.20 g/mol. Its IUPAC name is 3-(5-bromo-2-cyanoanilino)-N,2,2-trimethylpropanamide.

Molecular Properties

Compound Name3-(5-bromo-2-cyanoanilino)-N,2,2-trimethylpropanamide
PubChem CID114167373
Molecular FormulaC13H16BrN3O
Molecular Weight310.20 g/mol
Exact Mass309.05
IUPAC Name3-(5-bromo-2-cyanoanilino)-N,2,2-trimethylpropanamide
SMILESCNC(=O)C(C)(C)CNc1cc(Br)ccc1C#N
InChIInChI=1S/C13H16BrN3O/c1-13(2,12(18)16-3)8-17-11-6-10(14)5-4-9(11)7-15/h4-6,17H,8H2,1-3H3,(H,16,18)
InChIKeyDUMFIUMRCYAZSI-UHFFFAOYSA-N
XLogP2.50
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.20
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-2-(2,2-dimethylbutylamino)benzonitrile
CID 103461745
N-(5-bromo-2-cyanophenyl)-3-chloro-2,2-dimethylpropanamide
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3-(4-chloro-2-cyanoanilino)-N,2,2-trimethylpropanamide
CID 103823237
4-bromo-2-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]benzonitrile
CID 106145665
N-(5-bromo-2-cyanophenyl)-2-(ethylamino)-2-methylpropanamide
CID 107798144
3-(5-bromo-2-cyanoanilino)propanoic acid
CID 114900871
2-(5-bromo-2-cyanoanilino)-N-carbamoylacetamide
CID 107798022
2-(5-bromo-2-cyanoanilino)-N-ethylacetamide
CID 114901468
4-bromo-2-(methylamino)benzonitrile
CID 24903089
2-(5-bromo-2-cyanoanilino)-2-methylpropanamide
CID 114901722
N-(5-bromo-2-cyanophenyl)propanamide
CID 104880130
N-(5-bromo-2-cyanophenyl)-2-methylsulfanylacetamide
CID 104880341

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-cyanoanilino)-N,2,2-trimethylpropanamide?
The IUPAC name of 3-(5-bromo-2-cyanoanilino)-N,2,2-trimethylpropanamide (CID 114167373) is 3-(5-bromo-2-cyanoanilino)-N,2,2-trimethylpropanamide.
What is the SMILES notation for 3-(5-bromo-2-cyanoanilino)-N,2,2-trimethylpropanamide?
The canonical SMILES for 3-(5-bromo-2-cyanoanilino)-N,2,2-trimethylpropanamide is CNC(=O)C(C)(C)CNc1cc(Br)ccc1C#N.
What is the InChIKey of 3-(5-bromo-2-cyanoanilino)-N,2,2-trimethylpropanamide?
The InChIKey is DUMFIUMRCYAZSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O/c1-13(2,12(18)16-3)8-17-11-6-10(14)5-4-9(11)7-15/h4-6,17H,8H2,1-3H3,(H,16,18).
What are the key properties of 3-(5-bromo-2-cyanoanilino)-N,2,2-trimethylpropanamide?
3-(5-bromo-2-cyanoanilino)-N,2,2-trimethylpropanamide has a molecular weight of 310.20 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-cyanoanilino)-N,2,2-trimethylpropanamide is sourced from PubChem (CID 114167373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).