3-(3-bromo-5-cyanoanilino)-2,2-dimethylpropanamide

C12H14BrN3O — CID 114167366

IUPAC3-(3-bromo-5-cyanoanilino)-2,2-dimethylpropanamide
SMILESCC(C)(CNc1cc(Br)cc(C#N)c1)C(N)=O
InChIInChI=1S/C12H14BrN3O/c1-12(2,11(15)17)7-16-10-4-8(6-14)3-9(13)5-10/h3-5,16H,7H2,1-2H3,(H2,15,17)
InChIKeyTUNWJKSDMCVHNS-UHFFFAOYSA-N
MW296.17 g/mol
LogP2.24
Rot. Bonds4

About 3-(3-bromo-5-cyanoanilino)-2,2-dimethylpropanamide

3-(3-bromo-5-cyanoanilino)-2,2-dimethylpropanamide (PubChem CID 114167366) has the molecular formula C12H14BrN3O and a molecular weight of 296.17 g/mol. Its IUPAC name is 3-(3-bromo-5-cyanoanilino)-2,2-dimethylpropanamide.

Molecular Properties

Compound Name3-(3-bromo-5-cyanoanilino)-2,2-dimethylpropanamide
PubChem CID114167366
Molecular FormulaC12H14BrN3O
Molecular Weight296.17 g/mol
Exact Mass295.03
IUPAC Name3-(3-bromo-5-cyanoanilino)-2,2-dimethylpropanamide
SMILESCC(C)(CNc1cc(Br)cc(C#N)c1)C(N)=O
InChIInChI=1S/C12H14BrN3O/c1-12(2,11(15)17)7-16-10-4-8(6-14)3-9(13)5-10/h3-5,16H,7H2,1-2H3,(H2,15,17)
InChIKeyTUNWJKSDMCVHNS-UHFFFAOYSA-N
XLogP2.24
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.17
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-5-[(2-methyl-2-methylsulfanylpropyl)amino]benzonitrile
CID 102817362
methyl 2-(3-bromo-5-cyanoanilino)acetate
CID 102815053
2-[2-(3-bromo-5-cyanoanilino)ethoxy]acetamide
CID 114162215
3-bromo-5-(2,2-difluoroethylamino)benzonitrile
CID 102817004
3-(3-amino-4-cyanoanilino)-2,2-dimethylpropanamide
CID 106275070
3-bromo-5-(2-methoxyethylamino)benzonitrile
CID 68773351
3-(3-bromo-5-cyanoanilino)propane-1-sulfonamide
CID 102816035
3-bromo-5-[(3-hydroxy-4-methoxybutyl)amino]benzonitrile
CID 114163749
methyl 3-(3-bromo-5-methylanilino)-2,2-dimethylpropanoate
CID 107583294
3-bromo-5-(2,3-dimethoxypropylamino)benzonitrile
CID 114100205
3-bromo-5-[[3-(hydroxymethyl)phenyl]methylamino]benzonitrile
CID 107232121
3-bromo-5-[[(E)-pent-3-enyl]amino]benzonitrile
CID 102817309

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-5-cyanoanilino)-2,2-dimethylpropanamide?
The IUPAC name of 3-(3-bromo-5-cyanoanilino)-2,2-dimethylpropanamide (CID 114167366) is 3-(3-bromo-5-cyanoanilino)-2,2-dimethylpropanamide.
What is the SMILES notation for 3-(3-bromo-5-cyanoanilino)-2,2-dimethylpropanamide?
The canonical SMILES for 3-(3-bromo-5-cyanoanilino)-2,2-dimethylpropanamide is CC(C)(CNc1cc(Br)cc(C#N)c1)C(N)=O.
What is the InChIKey of 3-(3-bromo-5-cyanoanilino)-2,2-dimethylpropanamide?
The InChIKey is TUNWJKSDMCVHNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O/c1-12(2,11(15)17)7-16-10-4-8(6-14)3-9(13)5-10/h3-5,16H,7H2,1-2H3,(H2,15,17).
What are the key properties of 3-(3-bromo-5-cyanoanilino)-2,2-dimethylpropanamide?
3-(3-bromo-5-cyanoanilino)-2,2-dimethylpropanamide has a molecular weight of 296.17 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-5-cyanoanilino)-2,2-dimethylpropanamide is sourced from PubChem (CID 114167366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).