3-(2-acetyl-5-bromo-N-methylanilino)-2-methylpropanenitrile

C13H15BrN2O — CID 82966966

IUPAC3-(2-acetyl-5-bromo-N-methylanilino)-2-methylpropanenitrile
SMILESCC(=O)c1ccc(Br)cc1N(C)CC(C)C#N
InChIInChI=1S/C13H15BrN2O/c1-9(7-15)8-16(3)13-6-11(14)4-5-12(13)10(2)17/h4-6,9H,8H2,1-3H3
InChIKeyNLGRHUMLKNRWHO-UHFFFAOYSA-N
MW295.18 g/mol
LogP3.25
Rot. Bonds4

About 3-(2-acetyl-5-bromo-N-methylanilino)-2-methylpropanenitrile

3-(2-acetyl-5-bromo-N-methylanilino)-2-methylpropanenitrile (PubChem CID 82966966) has the molecular formula C13H15BrN2O and a molecular weight of 295.18 g/mol. Its IUPAC name is 3-(2-acetyl-5-bromo-N-methylanilino)-2-methylpropanenitrile.

Molecular Properties

Compound Name3-(2-acetyl-5-bromo-N-methylanilino)-2-methylpropanenitrile
PubChem CID82966966
Molecular FormulaC13H15BrN2O
Molecular Weight295.18 g/mol
Exact Mass294.04
IUPAC Name3-(2-acetyl-5-bromo-N-methylanilino)-2-methylpropanenitrile
SMILESCC(=O)c1ccc(Br)cc1N(C)CC(C)C#N
InChIInChI=1S/C13H15BrN2O/c1-9(7-15)8-16(3)13-6-11(14)4-5-12(13)10(2)17/h4-6,9H,8H2,1-3H3
InChIKeyNLGRHUMLKNRWHO-UHFFFAOYSA-N
XLogP3.25
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.18
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-bromo-2-[1-(ethylamino)ethyl]-N-methylanilino]-2-methylpropanenitrile
CID 82968217
4-acetyl-3-[methyl(2-methylbutyl)amino]benzonitrile
CID 113372764
1-[4-bromo-2-[methyl-[(2-methylfuran-3-yl)methyl]amino]phenyl]ethanone
CID 82966959
1-[4-bromo-2-[cyclopropyl(methyl)amino]phenyl]ethanone
CID 82966870
3-[2-bromo-4-[(1S)-1-hydroxyethyl]-N-methylanilino]-2-methylpropanenitrile
CID 78940534
2-(2-acetyl-5-bromophenoxy)propanenitrile
CID 102948025
1-[4-bromo-2-[methyl(1-methylsulfanylbutan-2-yl)amino]phenyl]ethanone
CID 112660451
3-(4-bromo-2-cyano-N-methylanilino)-2-methylpropanoic acid
CID 114890044
3-[2-acetyl-5-bromo-N-(2-methoxyethyl)anilino]propanenitrile
CID 82966580
3-(3-acetyl-4-amino-N-ethylanilino)-2-methylpropanenitrile
CID 104612585
4-bromo-N'-hydroxy-2-[methyl(2-methylpropyl)amino]benzenecarboximidamide
CID 114903890
1-[4-bromo-2-[1-(2-fluorophenyl)ethyl-methylamino]phenyl]ethanone
CID 82956139

Frequently Asked Questions

What is the IUPAC name of 3-(2-acetyl-5-bromo-N-methylanilino)-2-methylpropanenitrile?
The IUPAC name of 3-(2-acetyl-5-bromo-N-methylanilino)-2-methylpropanenitrile (CID 82966966) is 3-(2-acetyl-5-bromo-N-methylanilino)-2-methylpropanenitrile.
What is the SMILES notation for 3-(2-acetyl-5-bromo-N-methylanilino)-2-methylpropanenitrile?
The canonical SMILES for 3-(2-acetyl-5-bromo-N-methylanilino)-2-methylpropanenitrile is CC(=O)c1ccc(Br)cc1N(C)CC(C)C#N.
What is the InChIKey of 3-(2-acetyl-5-bromo-N-methylanilino)-2-methylpropanenitrile?
The InChIKey is NLGRHUMLKNRWHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O/c1-9(7-15)8-16(3)13-6-11(14)4-5-12(13)10(2)17/h4-6,9H,8H2,1-3H3.
What are the key properties of 3-(2-acetyl-5-bromo-N-methylanilino)-2-methylpropanenitrile?
3-(2-acetyl-5-bromo-N-methylanilino)-2-methylpropanenitrile has a molecular weight of 295.18 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-acetyl-5-bromo-N-methylanilino)-2-methylpropanenitrile is sourced from PubChem (CID 82966966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).