3-(3-bromo-2-cyanoanilino)-3-methylbutanamide

C12H14BrN3O — CID 114142914

IUPAC3-(3-bromo-2-cyanoanilino)-3-methylbutanamide
SMILESCC(C)(CC(N)=O)Nc1cccc(Br)c1C#N
InChIInChI=1S/C12H14BrN3O/c1-12(2,6-11(15)17)16-10-5-3-4-9(13)8(10)7-14/h3-5,16H,6H2,1-2H3,(H2,15,17)
InChIKeyLLESSFCYRRVEEK-UHFFFAOYSA-N
MW296.17 g/mol
LogP2.39
Rot. Bonds4

About 3-(3-bromo-2-cyanoanilino)-3-methylbutanamide

3-(3-bromo-2-cyanoanilino)-3-methylbutanamide (PubChem CID 114142914) has the molecular formula C12H14BrN3O and a molecular weight of 296.17 g/mol. Its IUPAC name is 3-(3-bromo-2-cyanoanilino)-3-methylbutanamide.

Molecular Properties

Compound Name3-(3-bromo-2-cyanoanilino)-3-methylbutanamide
PubChem CID114142914
Molecular FormulaC12H14BrN3O
Molecular Weight296.17 g/mol
Exact Mass295.03
IUPAC Name3-(3-bromo-2-cyanoanilino)-3-methylbutanamide
SMILESCC(C)(CC(N)=O)Nc1cccc(Br)c1C#N
InChIInChI=1S/C12H14BrN3O/c1-12(2,6-11(15)17)16-10-5-3-4-9(13)8(10)7-14/h3-5,16H,6H2,1-2H3,(H2,15,17)
InChIKeyLLESSFCYRRVEEK-UHFFFAOYSA-N
XLogP2.39
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 ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-chloro-2-cyanoanilino)-3-methylbutanamide
CID 106096722
4-(3-bromo-2-cyanoanilino)butanamide
CID 114880659
2-[2-(3-bromo-2-cyanoanilino)ethoxy]acetamide
CID 106236951
ethyl 2-(3-bromo-2-cyanoanilino)acetate
CID 114880656
3-(2-cyano-6-methylanilino)-3-methylbutanamide
CID 106096700
3-(3-bromo-2-cyanoanilino)benzamide
CID 107811349
2-bromo-6-(3-hydroxybutylamino)benzonitrile
CID 114881117
3-(4-chloro-2-cyanoanilino)-3-methylbutanamide
CID 106096695
2-bromo-6-[(5-hydroxy-2,2-dimethylpentyl)amino]benzonitrile
CID 106145283
3-(5-chloro-2-cyanoanilino)-3-methylbutanamide
CID 114142911
3-(3-bromo-2-cyanoanilino)-5,5-dimethylhexanoic acid
CID 114880360
2-(3-bromo-2-cyanoanilino)ethanesulfonamide
CID 114880630

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-2-cyanoanilino)-3-methylbutanamide?
The IUPAC name of 3-(3-bromo-2-cyanoanilino)-3-methylbutanamide (CID 114142914) is 3-(3-bromo-2-cyanoanilino)-3-methylbutanamide.
What is the SMILES notation for 3-(3-bromo-2-cyanoanilino)-3-methylbutanamide?
The canonical SMILES for 3-(3-bromo-2-cyanoanilino)-3-methylbutanamide is CC(C)(CC(N)=O)Nc1cccc(Br)c1C#N.
What is the InChIKey of 3-(3-bromo-2-cyanoanilino)-3-methylbutanamide?
The InChIKey is LLESSFCYRRVEEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O/c1-12(2,6-11(15)17)16-10-5-3-4-9(13)8(10)7-14/h3-5,16H,6H2,1-2H3,(H2,15,17).
What are the key properties of 3-(3-bromo-2-cyanoanilino)-3-methylbutanamide?
3-(3-bromo-2-cyanoanilino)-3-methylbutanamide has a molecular weight of 296.17 g/mol, XLogP of 2.39, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-2-cyanoanilino)-3-methylbutanamide is sourced from PubChem (CID 114142914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).