3-[[2-(2,5-dichlorophenyl)-2-oxoethyl]-methylamino]butanenitrile

C13H14Cl2N2O — CID 63223172

IUPAC3-[[2-(2,5-dichlorophenyl)-2-oxoethyl]-methylamino]butanenitrile
SMILESCC(CC#N)N(C)CC(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C13H14Cl2N2O/c1-9(5-6-16)17(2)8-13(18)11-7-10(14)3-4-12(11)15/h3-4,7,9H,5,8H2,1-2H3
InChIKeyCEAJIXQFYIYSGX-UHFFFAOYSA-N
MW285.17 g/mol
LogP3.41
Rot. Bonds5

About 3-[[2-(2,5-dichlorophenyl)-2-oxoethyl]-methylamino]butanenitrile

3-[[2-(2,5-dichlorophenyl)-2-oxoethyl]-methylamino]butanenitrile (PubChem CID 63223172) has the molecular formula C13H14Cl2N2O and a molecular weight of 285.17 g/mol. Its IUPAC name is 3-[[2-(2,5-dichlorophenyl)-2-oxoethyl]-methylamino]butanenitrile.

Molecular Properties

Compound Name3-[[2-(2,5-dichlorophenyl)-2-oxoethyl]-methylamino]butanenitrile
PubChem CID63223172
Molecular FormulaC13H14Cl2N2O
Molecular Weight285.17 g/mol
Exact Mass284.05
IUPAC Name3-[[2-(2,5-dichlorophenyl)-2-oxoethyl]-methylamino]butanenitrile
SMILESCC(CC#N)N(C)CC(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C13H14Cl2N2O/c1-9(5-6-16)17(2)8-13(18)11-7-10(14)3-4-12(11)15/h3-4,7,9H,5,8H2,1-2H3
InChIKeyCEAJIXQFYIYSGX-UHFFFAOYSA-N
XLogP3.41
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.17
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl]-methylamino]butanenitrile
CID 63223438
3-[[2-(4-hydroxyphenyl)-2-oxoethyl]-methylamino]butanenitrile
CID 63223481
1-(1-cyanopropan-2-yl)-3-(2,5-dichlorophenyl)-1-methylurea
CID 63224591
1-(2,4-dichlorophenyl)-2-[1-methoxypropan-2-yl(methyl)amino]ethanone
CID 54946377
3-[[2-(2,5-dichlorophenyl)-2-oxoethyl]-(2-methoxyethyl)amino]propanenitrile
CID 63285295
5-chloro-N-(1-cyanopropan-2-yl)-N-methyl-2-(propylamino)benzamide
CID 63228421
3-[(3-acetyl-5-chloro-2-hydroxyphenyl)methyl-methylamino]butanenitrile
CID 63223349
1-(2,5-dichlorophenyl)-3-methylpentan-1-one
CID 114874019
3-[methyl(2-oxobutyl)amino]butanenitrile
CID 63223260
2-[cycloheptyl(methyl)amino]-1-(2,5-dichlorophenyl)ethanone
CID 43797615
2-[[2-(2,5-dichlorophenyl)-2-oxoethyl]-methylamino]-N-methylacetamide
CID 60680843
2,5-dichloro-N-(1-cyanopropyl)benzamide
CID 61119464

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2,5-dichlorophenyl)-2-oxoethyl]-methylamino]butanenitrile?
The IUPAC name of 3-[[2-(2,5-dichlorophenyl)-2-oxoethyl]-methylamino]butanenitrile (CID 63223172) is 3-[[2-(2,5-dichlorophenyl)-2-oxoethyl]-methylamino]butanenitrile.
What is the SMILES notation for 3-[[2-(2,5-dichlorophenyl)-2-oxoethyl]-methylamino]butanenitrile?
The canonical SMILES for 3-[[2-(2,5-dichlorophenyl)-2-oxoethyl]-methylamino]butanenitrile is CC(CC#N)N(C)CC(=O)c1cc(Cl)ccc1Cl.
What is the InChIKey of 3-[[2-(2,5-dichlorophenyl)-2-oxoethyl]-methylamino]butanenitrile?
The InChIKey is CEAJIXQFYIYSGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2N2O/c1-9(5-6-16)17(2)8-13(18)11-7-10(14)3-4-12(11)15/h3-4,7,9H,5,8H2,1-2H3.
What are the key properties of 3-[[2-(2,5-dichlorophenyl)-2-oxoethyl]-methylamino]butanenitrile?
3-[[2-(2,5-dichlorophenyl)-2-oxoethyl]-methylamino]butanenitrile has a molecular weight of 285.17 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2,5-dichlorophenyl)-2-oxoethyl]-methylamino]butanenitrile is sourced from PubChem (CID 63223172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).