3-chloro-4-[1-(3,4-dichlorophenyl)ethylamino]benzonitrile

C15H11Cl3N2 — CID 107807205

IUPAC3-chloro-4-[1-(3,4-dichlorophenyl)ethylamino]benzonitrile
SMILESCC(Nc1ccc(C#N)cc1Cl)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H11Cl3N2/c1-9(11-3-4-12(16)13(17)7-11)20-15-5-2-10(8-19)6-14(15)18/h2-7,9,20H,1H3
InChIKeyUKCXSTXGBGUFNH-UHFFFAOYSA-N
MW325.63 g/mol
LogP5.69
Rot. Bonds3

About 3-chloro-4-[1-(3,4-dichlorophenyl)ethylamino]benzonitrile

3-chloro-4-[1-(3,4-dichlorophenyl)ethylamino]benzonitrile (PubChem CID 107807205) has the molecular formula C15H11Cl3N2 and a molecular weight of 325.63 g/mol. Its IUPAC name is 3-chloro-4-[1-(3,4-dichlorophenyl)ethylamino]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[1-(3,4-dichlorophenyl)ethylamino]benzonitrile
PubChem CID107807205
Molecular FormulaC15H11Cl3N2
Molecular Weight325.63 g/mol
Exact Mass324.00
IUPAC Name3-chloro-4-[1-(3,4-dichlorophenyl)ethylamino]benzonitrile
SMILESCC(Nc1ccc(C#N)cc1Cl)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H11Cl3N2/c1-9(11-3-4-12(16)13(17)7-11)20-15-5-2-10(8-19)6-14(15)18/h2-7,9,20H,1H3
InChIKeyUKCXSTXGBGUFNH-UHFFFAOYSA-N
XLogP5.69
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.63
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[1-(3-aminophenyl)ethylamino]-3-chlorobenzonitrile
CID 63092617
3-chloro-4-[1-(4-nitrophenyl)ethylamino]benzonitrile
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3-[1-(3,4-dichlorophenyl)ethylamino]benzonitrile
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3-chloro-4-(3-methylbutan-2-ylamino)benzonitrile
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3-chloro-4-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]benzonitrile
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3-chloro-4-(1-thieno[3,2-b]pyridin-6-ylethylamino)benzonitrile
CID 107807233
3-chloro-4-[1-(1,3-thiazol-5-yl)ethylamino]benzonitrile
CID 114003385
3-chloro-4-[1-(2-methylpyrazol-3-yl)ethylamino]benzonitrile
CID 107807141
4-[1-(3,4-dichlorophenyl)ethylamino]benzene-1,2-dicarbonitrile
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3-chloro-4-(1,1-dimethoxypropan-2-ylamino)benzonitrile
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3-chloro-4-(5-methylhexan-2-ylamino)benzonitrile
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3-chloro-4-[1-(1,3,5-trimethylpyrazol-4-yl)ethylamino]benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[1-(3,4-dichlorophenyl)ethylamino]benzonitrile?
The IUPAC name of 3-chloro-4-[1-(3,4-dichlorophenyl)ethylamino]benzonitrile (CID 107807205) is 3-chloro-4-[1-(3,4-dichlorophenyl)ethylamino]benzonitrile.
What is the SMILES notation for 3-chloro-4-[1-(3,4-dichlorophenyl)ethylamino]benzonitrile?
The canonical SMILES for 3-chloro-4-[1-(3,4-dichlorophenyl)ethylamino]benzonitrile is CC(Nc1ccc(C#N)cc1Cl)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[1-(3,4-dichlorophenyl)ethylamino]benzonitrile?
The InChIKey is UKCXSTXGBGUFNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl3N2/c1-9(11-3-4-12(16)13(17)7-11)20-15-5-2-10(8-19)6-14(15)18/h2-7,9,20H,1H3.
What are the key properties of 3-chloro-4-[1-(3,4-dichlorophenyl)ethylamino]benzonitrile?
3-chloro-4-[1-(3,4-dichlorophenyl)ethylamino]benzonitrile has a molecular weight of 325.63 g/mol, XLogP of 5.69, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[1-(3,4-dichlorophenyl)ethylamino]benzonitrile is sourced from PubChem (CID 107807205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).