3-[[1-(2,4-dichlorophenyl)-1-oxopropan-2-yl]-(2-methoxyethyl)amino]propanenitrile

C15H18Cl2N2O2 — CID 63285129

IUPAC3-[[1-(2,4-dichlorophenyl)-1-oxopropan-2-yl]-(2-methoxyethyl)amino]propanenitrile
SMILESCOCCN(CCC#N)C(C)C(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C15H18Cl2N2O2/c1-11(19(7-3-6-18)8-9-21-2)15(20)13-5-4-12(16)10-14(13)17/h4-5,10-11H,3,7-9H2,1-2H3
InChIKeyWTHZLHRXOBTPCP-UHFFFAOYSA-N
MW329.23 g/mol
LogP3.43
Rot. Bonds8

About 3-[[1-(2,4-dichlorophenyl)-1-oxopropan-2-yl]-(2-methoxyethyl)amino]propanenitrile

3-[[1-(2,4-dichlorophenyl)-1-oxopropan-2-yl]-(2-methoxyethyl)amino]propanenitrile (PubChem CID 63285129) has the molecular formula C15H18Cl2N2O2 and a molecular weight of 329.23 g/mol. Its IUPAC name is 3-[[1-(2,4-dichlorophenyl)-1-oxopropan-2-yl]-(2-methoxyethyl)amino]propanenitrile.

Molecular Properties

Compound Name3-[[1-(2,4-dichlorophenyl)-1-oxopropan-2-yl]-(2-methoxyethyl)amino]propanenitrile
PubChem CID63285129
Molecular FormulaC15H18Cl2N2O2
Molecular Weight329.23 g/mol
Exact Mass328.07
IUPAC Name3-[[1-(2,4-dichlorophenyl)-1-oxopropan-2-yl]-(2-methoxyethyl)amino]propanenitrile
SMILESCOCCN(CCC#N)C(C)C(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C15H18Cl2N2O2/c1-11(19(7-3-6-18)8-9-21-2)15(20)13-5-4-12(16)10-14(13)17/h4-5,10-11H,3,7-9H2,1-2H3
InChIKeyWTHZLHRXOBTPCP-UHFFFAOYSA-N
XLogP3.43
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.23
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,4-dichlorophenyl)-2-[ethyl(2-methoxyethyl)amino]propan-1-one
CID 61446505
3-[[1-(3-chlorophenyl)-1-oxopropan-2-yl]-(2-methoxyethyl)amino]propanenitrile
CID 63285381
1-(2,4-dichlorophenyl)-2-[2-ethoxyethyl(ethyl)amino]propan-1-one
CID 63696693
3-[2-methoxyethyl-[1-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]propanenitrile
CID 63285300
3-[[2-(2,5-dichlorophenyl)-2-oxoethyl]-(2-methoxyethyl)amino]propanenitrile
CID 63285295
3-[2-methoxyethyl(3-oxopentan-2-yl)amino]propanenitrile
CID 64868653
3-[[1-(3,4-difluorophenyl)-1-oxopropan-2-yl]-ethylamino]propanenitrile
CID 62036685
4-chloro-N-(2-cyanoethyl)-2-hydroxy-N-propan-2-ylbenzamide
CID 54997017
2-[cyclopropylmethyl(propyl)amino]-1-(2,4-dichlorophenyl)propan-1-one
CID 63567175
ethyl (2S)-2-cyano-3-(2,4-dichlorophenyl)-3-oxopropanoate
CID 99079667
2-[cyclopropylmethyl(ethyl)amino]-1-(2,4-dichlorophenyl)propan-1-one
CID 63957045
4-bromo-2-chloro-N-(2-cyanoethyl)-N-propan-2-ylbenzamide
CID 54996542

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2,4-dichlorophenyl)-1-oxopropan-2-yl]-(2-methoxyethyl)amino]propanenitrile?
The IUPAC name of 3-[[1-(2,4-dichlorophenyl)-1-oxopropan-2-yl]-(2-methoxyethyl)amino]propanenitrile (CID 63285129) is 3-[[1-(2,4-dichlorophenyl)-1-oxopropan-2-yl]-(2-methoxyethyl)amino]propanenitrile.
What is the SMILES notation for 3-[[1-(2,4-dichlorophenyl)-1-oxopropan-2-yl]-(2-methoxyethyl)amino]propanenitrile?
The canonical SMILES for 3-[[1-(2,4-dichlorophenyl)-1-oxopropan-2-yl]-(2-methoxyethyl)amino]propanenitrile is COCCN(CCC#N)C(C)C(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of 3-[[1-(2,4-dichlorophenyl)-1-oxopropan-2-yl]-(2-methoxyethyl)amino]propanenitrile?
The InChIKey is WTHZLHRXOBTPCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18Cl2N2O2/c1-11(19(7-3-6-18)8-9-21-2)15(20)13-5-4-12(16)10-14(13)17/h4-5,10-11H,3,7-9H2,1-2H3.
What are the key properties of 3-[[1-(2,4-dichlorophenyl)-1-oxopropan-2-yl]-(2-methoxyethyl)amino]propanenitrile?
3-[[1-(2,4-dichlorophenyl)-1-oxopropan-2-yl]-(2-methoxyethyl)amino]propanenitrile has a molecular weight of 329.23 g/mol, XLogP of 3.43, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2,4-dichlorophenyl)-1-oxopropan-2-yl]-(2-methoxyethyl)amino]propanenitrile is sourced from PubChem (CID 63285129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).