2-chloro-4-[5-(cyclohexen-1-yl)-N-ethyl-2-methylanilino]benzonitrile

C22H23ClN2 — CID 155516650

IUPAC2-chloro-4-[5-(cyclohexen-1-yl)-N-ethyl-2-methylanilino]benzonitrile
SMILESCCN(c1ccc(C#N)c(Cl)c1)c1cc(C2=CCCCC2)ccc1C
InChIInChI=1S/C22H23ClN2/c1-3-25(20-12-11-19(15-24)21(23)14-20)22-13-18(10-9-16(22)2)17-7-5-4-6-8-17/h7,9-14H,3-6,8H2,1-2H3
InChIKeyWHJGGTPQWCJVSO-UHFFFAOYSA-N
MW350.89 g/mol
LogP6.64
Rot. Bonds4

About 2-chloro-4-[5-(cyclohexen-1-yl)-N-ethyl-2-methylanilino]benzonitrile

2-chloro-4-[5-(cyclohexen-1-yl)-N-ethyl-2-methylanilino]benzonitrile (PubChem CID 155516650) has the molecular formula C22H23ClN2 and a molecular weight of 350.89 g/mol. Its IUPAC name is 2-chloro-4-[5-(cyclohexen-1-yl)-N-ethyl-2-methylanilino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[5-(cyclohexen-1-yl)-N-ethyl-2-methylanilino]benzonitrile
PubChem CID155516650
Molecular FormulaC22H23ClN2
Molecular Weight350.89 g/mol
Exact Mass350.15
IUPAC Name2-chloro-4-[5-(cyclohexen-1-yl)-N-ethyl-2-methylanilino]benzonitrile
SMILESCCN(c1ccc(C#N)c(Cl)c1)c1cc(C2=CCCCC2)ccc1C
InChIInChI=1S/C22H23ClN2/c1-3-25(20-12-11-19(15-24)21(23)14-20)22-13-18(10-9-16(22)2)17-7-5-4-6-8-17/h7,9-14H,3-6,8H2,1-2H3
InChIKeyWHJGGTPQWCJVSO-UHFFFAOYSA-N
XLogP6.64
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.89
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 5858764
2-(2-Chlorophenyl)-3-(4-(dimethylamino)phenyl)acrylonitrile
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(S)-2-chloro-4-((2-chlorobenzyl)(1-methylpyrrolidin-3-yl)amino)benzonitrile
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(S)-2-chloro-4-((cyclohexylmethyl)(1-methylpyrrolidin-3-yl)amino)benzonitrile
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(S)-4-(benzyl(1-methylpyrrolidin-3-yl)amino)-2-chlorobenzonitrile
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(S)-2-chloro-4-((2-chlorobenzyl)(1-isopropylpyrrolidin-3-yl)amino)benzonitrile
CID 45271152
(S)-2-chloro-4-((2-methylbenzyl)(1-methylpyrrolidin-3-yl)amino)benzonitrile
CID 45273810
p-Dimethylaminobenzylidene-p-chlorophenylacetonitrile
CID 820254
2-[(4-chloro-N-methylanilino)methyl]-4-[2-(dimethylamino)ethyl-methylamino]benzonitrile
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5H-Dibenz(b,f)azepine, 7-chloro-10-(2-(dimethylamino)ethyl)-5-methyl-
CID 207676
2-(2,6-Dichlorophenyl)-3-(4-(dimethylamino)phenyl)acrylonitrile
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CID 2806147

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[5-(cyclohexen-1-yl)-N-ethyl-2-methylanilino]benzonitrile?
The IUPAC name of 2-chloro-4-[5-(cyclohexen-1-yl)-N-ethyl-2-methylanilino]benzonitrile (CID 155516650) is 2-chloro-4-[5-(cyclohexen-1-yl)-N-ethyl-2-methylanilino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[5-(cyclohexen-1-yl)-N-ethyl-2-methylanilino]benzonitrile?
The canonical SMILES for 2-chloro-4-[5-(cyclohexen-1-yl)-N-ethyl-2-methylanilino]benzonitrile is CCN(c1ccc(C#N)c(Cl)c1)c1cc(C2=CCCCC2)ccc1C.
What is the InChIKey of 2-chloro-4-[5-(cyclohexen-1-yl)-N-ethyl-2-methylanilino]benzonitrile?
The InChIKey is WHJGGTPQWCJVSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2/c1-3-25(20-12-11-19(15-24)21(23)14-20)22-13-18(10-9-16(22)2)17-7-5-4-6-8-17/h7,9-14H,3-6,8H2,1-2H3.
What are the key properties of 2-chloro-4-[5-(cyclohexen-1-yl)-N-ethyl-2-methylanilino]benzonitrile?
2-chloro-4-[5-(cyclohexen-1-yl)-N-ethyl-2-methylanilino]benzonitrile has a molecular weight of 350.89 g/mol, XLogP of 6.64, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[5-(cyclohexen-1-yl)-N-ethyl-2-methylanilino]benzonitrile is sourced from PubChem (CID 155516650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).