3-[cyclopropyl-[2-(2,4-dichlorophenyl)-2-oxoethyl]amino]propanenitrile

C14H14Cl2N2O — CID 62036058

IUPAC3-[cyclopropyl-[2-(2,4-dichlorophenyl)-2-oxoethyl]amino]propanenitrile
SMILESN#CCCN(CC(=O)c1ccc(Cl)cc1Cl)C1CC1
InChIInChI=1S/C14H14Cl2N2O/c15-10-2-5-12(13(16)8-10)14(19)9-18(7-1-6-17)11-3-4-11/h2,5,8,11H,1,3-4,7,9H2
InChIKeyBFCLRAUBGLNAGT-UHFFFAOYSA-N
MW297.18 g/mol
LogP3.55
Rot. Bonds6

About 3-[cyclopropyl-[2-(2,4-dichlorophenyl)-2-oxoethyl]amino]propanenitrile

3-[cyclopropyl-[2-(2,4-dichlorophenyl)-2-oxoethyl]amino]propanenitrile (PubChem CID 62036058) has the molecular formula C14H14Cl2N2O and a molecular weight of 297.18 g/mol. Its IUPAC name is 3-[cyclopropyl-[2-(2,4-dichlorophenyl)-2-oxoethyl]amino]propanenitrile.

Molecular Properties

Compound Name3-[cyclopropyl-[2-(2,4-dichlorophenyl)-2-oxoethyl]amino]propanenitrile
PubChem CID62036058
Molecular FormulaC14H14Cl2N2O
Molecular Weight297.18 g/mol
Exact Mass296.05
IUPAC Name3-[cyclopropyl-[2-(2,4-dichlorophenyl)-2-oxoethyl]amino]propanenitrile
SMILESN#CCCN(CC(=O)c1ccc(Cl)cc1Cl)C1CC1
InChIInChI=1S/C14H14Cl2N2O/c15-10-2-5-12(13(16)8-10)14(19)9-18(7-1-6-17)11-3-4-11/h2,5,8,11H,1,3-4,7,9H2
InChIKeyBFCLRAUBGLNAGT-UHFFFAOYSA-N
XLogP3.55
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.18
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[cyclopropyl(ethyl)amino]-1-(2,4-dichlorophenyl)ethanone
CID 43794977
3-[cyclopropyl-[2-(2,4-dimethylphenyl)-2-oxoethyl]amino]propanenitrile
CID 62037407
4-(2,4-dichlorophenyl)-4-oxobutanenitrile
CID 43608235
3-[cyclopropyl-[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl]amino]propanenitrile
CID 62036641
5-chloro-N-(2-cyanoethyl)-N-cyclopropyl-2-iodobenzamide
CID 113239852
2-[1-cyclopropylethyl(methyl)amino]-1-(2,4-dichlorophenyl)ethanone
CID 43796704
1-(2,4-dichlorophenyl)-2-[ethyl(propyl)amino]ethanone
CID 43795354
2-[2-cyanoethyl(cyclopropyl)amino]-N-phenylacetamide
CID 54982622
3-[[2-(2,5-dichlorophenyl)-2-oxoethyl]-(2-methoxyethyl)amino]propanenitrile
CID 63285295
N-cyclopropyl-2-[[2-(2,4-dichlorophenyl)-2-oxoethyl]-methylamino]acetamide
CID 60681736
1-(2,4-dichlorophenyl)-2-[3-(dimethylamino)propyl-methylamino]ethanone
CID 63699718
2-[cyclopropyl(2-hydroxyethyl)amino]-N-(2,4-dichlorophenyl)acetamide
CID 78897433

Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl-[2-(2,4-dichlorophenyl)-2-oxoethyl]amino]propanenitrile?
The IUPAC name of 3-[cyclopropyl-[2-(2,4-dichlorophenyl)-2-oxoethyl]amino]propanenitrile (CID 62036058) is 3-[cyclopropyl-[2-(2,4-dichlorophenyl)-2-oxoethyl]amino]propanenitrile.
What is the SMILES notation for 3-[cyclopropyl-[2-(2,4-dichlorophenyl)-2-oxoethyl]amino]propanenitrile?
The canonical SMILES for 3-[cyclopropyl-[2-(2,4-dichlorophenyl)-2-oxoethyl]amino]propanenitrile is N#CCCN(CC(=O)c1ccc(Cl)cc1Cl)C1CC1.
What is the InChIKey of 3-[cyclopropyl-[2-(2,4-dichlorophenyl)-2-oxoethyl]amino]propanenitrile?
The InChIKey is BFCLRAUBGLNAGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl2N2O/c15-10-2-5-12(13(16)8-10)14(19)9-18(7-1-6-17)11-3-4-11/h2,5,8,11H,1,3-4,7,9H2.
What are the key properties of 3-[cyclopropyl-[2-(2,4-dichlorophenyl)-2-oxoethyl]amino]propanenitrile?
3-[cyclopropyl-[2-(2,4-dichlorophenyl)-2-oxoethyl]amino]propanenitrile has a molecular weight of 297.18 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl-[2-(2,4-dichlorophenyl)-2-oxoethyl]amino]propanenitrile is sourced from PubChem (CID 62036058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).