3-[[2-(4-chlorophenyl)-2-oxoethyl]-ethylamino]-2-methylpropanenitrile

C14H17ClN2O — CID 62036012

IUPAC3-[[2-(4-chlorophenyl)-2-oxoethyl]-ethylamino]-2-methylpropanenitrile
SMILESCCN(CC(=O)c1ccc(Cl)cc1)CC(C)C#N
InChIInChI=1S/C14H17ClN2O/c1-3-17(9-11(2)8-16)10-14(18)12-4-6-13(15)7-5-12/h4-7,11H,3,9-10H2,1-2H3
InChIKeyDRWGSKZNERNURC-UHFFFAOYSA-N
MW264.76 g/mol
LogP3.00
Rot. Bonds6

About 3-[[2-(4-chlorophenyl)-2-oxoethyl]-ethylamino]-2-methylpropanenitrile

3-[[2-(4-chlorophenyl)-2-oxoethyl]-ethylamino]-2-methylpropanenitrile (PubChem CID 62036012) has the molecular formula C14H17ClN2O and a molecular weight of 264.76 g/mol. Its IUPAC name is 3-[[2-(4-chlorophenyl)-2-oxoethyl]-ethylamino]-2-methylpropanenitrile.

Molecular Properties

Compound Name3-[[2-(4-chlorophenyl)-2-oxoethyl]-ethylamino]-2-methylpropanenitrile
PubChem CID62036012
Molecular FormulaC14H17ClN2O
Molecular Weight264.76 g/mol
Exact Mass264.10
IUPAC Name3-[[2-(4-chlorophenyl)-2-oxoethyl]-ethylamino]-2-methylpropanenitrile
SMILESCCN(CC(=O)c1ccc(Cl)cc1)CC(C)C#N
InChIInChI=1S/C14H17ClN2O/c1-3-17(9-11(2)8-16)10-14(18)12-4-6-13(15)7-5-12/h4-7,11H,3,9-10H2,1-2H3
InChIKeyDRWGSKZNERNURC-UHFFFAOYSA-N
XLogP3.00
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.76
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-[2-cyanopropyl(ethyl)amino]acetyl]benzonitrile
CID 62034878
3-[[2-(4-chlorophenyl)-2-hydroxyethyl]-ethylamino]-2-methylpropanenitrile
CID 110904783
3-[[2-(4-chlorophenyl)-2-oxoethyl]-(2-methylpropyl)amino]propanenitrile
CID 60649770
3-[[2-(2,5-dimethylphenyl)-2-oxoethyl]-ethylamino]-2-methylpropanenitrile
CID 62036198
3-[[2-(4-hydroxyphenyl)-2-oxoethyl]-methylamino]-2-methylpropanenitrile
CID 62051504
2-[2-cyanopropyl(ethyl)amino]-N,N-diethylacetamide
CID 60585362
2-[2-cyanopropyl(ethyl)amino]-N,N-dimethylacetamide
CID 61450794
2-[ethyl(2-methylbutyl)amino]-1-(4-methylphenyl)ethanone
CID 79477665
2-[2-cyanopropyl(ethyl)amino]-N-pentan-3-ylacetamide
CID 54979648
2-[4-(4-chlorobenzoyl)phenoxy]-N-(2-cyanopropyl)-N-ethylacetamide
CID 60516089
3-[ethyl-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]-2-methylpropanenitrile
CID 62036399
2-[ethyl(2-methylpropyl)amino]-1-(4-methylsulfanylphenyl)ethanone
CID 43795913

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-chlorophenyl)-2-oxoethyl]-ethylamino]-2-methylpropanenitrile?
The IUPAC name of 3-[[2-(4-chlorophenyl)-2-oxoethyl]-ethylamino]-2-methylpropanenitrile (CID 62036012) is 3-[[2-(4-chlorophenyl)-2-oxoethyl]-ethylamino]-2-methylpropanenitrile.
What is the SMILES notation for 3-[[2-(4-chlorophenyl)-2-oxoethyl]-ethylamino]-2-methylpropanenitrile?
The canonical SMILES for 3-[[2-(4-chlorophenyl)-2-oxoethyl]-ethylamino]-2-methylpropanenitrile is CCN(CC(=O)c1ccc(Cl)cc1)CC(C)C#N.
What is the InChIKey of 3-[[2-(4-chlorophenyl)-2-oxoethyl]-ethylamino]-2-methylpropanenitrile?
The InChIKey is DRWGSKZNERNURC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O/c1-3-17(9-11(2)8-16)10-14(18)12-4-6-13(15)7-5-12/h4-7,11H,3,9-10H2,1-2H3.
What are the key properties of 3-[[2-(4-chlorophenyl)-2-oxoethyl]-ethylamino]-2-methylpropanenitrile?
3-[[2-(4-chlorophenyl)-2-oxoethyl]-ethylamino]-2-methylpropanenitrile has a molecular weight of 264.76 g/mol, XLogP of 3.00, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-chlorophenyl)-2-oxoethyl]-ethylamino]-2-methylpropanenitrile is sourced from PubChem (CID 62036012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).