3-chloro-4-[2-(2,4-dichlorophenyl)ethylamino]benzonitrile

C15H11Cl3N2 — CID 63511428

IUPAC3-chloro-4-[2-(2,4-dichlorophenyl)ethylamino]benzonitrile
SMILESN#Cc1ccc(NCCc2ccc(Cl)cc2Cl)c(Cl)c1
InChIInChI=1S/C15H11Cl3N2/c16-12-3-2-11(13(17)8-12)5-6-20-15-4-1-10(9-19)7-14(15)18/h1-4,7-8,20H,5-6H2
InChIKeyOVJWWBZGLXTPAY-UHFFFAOYSA-N
MW325.63 g/mol
LogP5.17
Rot. Bonds4

About 3-chloro-4-[2-(2,4-dichlorophenyl)ethylamino]benzonitrile

3-chloro-4-[2-(2,4-dichlorophenyl)ethylamino]benzonitrile (PubChem CID 63511428) has the molecular formula C15H11Cl3N2 and a molecular weight of 325.63 g/mol. Its IUPAC name is 3-chloro-4-[2-(2,4-dichlorophenyl)ethylamino]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[2-(2,4-dichlorophenyl)ethylamino]benzonitrile
PubChem CID63511428
Molecular FormulaC15H11Cl3N2
Molecular Weight325.63 g/mol
Exact Mass324.00
IUPAC Name3-chloro-4-[2-(2,4-dichlorophenyl)ethylamino]benzonitrile
SMILESN#Cc1ccc(NCCc2ccc(Cl)cc2Cl)c(Cl)c1
InChIInChI=1S/C15H11Cl3N2/c16-12-3-2-11(13(17)8-12)5-6-20-15-4-1-10(9-19)7-14(15)18/h1-4,7-8,20H,5-6H2
InChIKeyOVJWWBZGLXTPAY-UHFFFAOYSA-N
XLogP5.17
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.63
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-amino-3-[2-(2,4-dichlorophenyl)ethylamino]benzonitrile
CID 104711386
3-chloro-4-[2-(2-methoxyphenyl)ethylamino]benzonitrile
CID 106261278
3-chloro-4-[(5-chloro-2-methylanilino)methyl]benzonitrile
CID 102663740
3-bromo-4-[(2,4-dichlorophenyl)methylamino]benzonitrile
CID 43722738
3-chloro-4-(3-cyanopropylamino)benzonitrile
CID 107807813
3-chloro-4-[(2-chloro-4-methylphenyl)methylamino]benzonitrile
CID 107807744
4-[2-(5-bromothiophen-2-yl)ethylamino]-3-chlorobenzonitrile
CID 114139100
4-[2-(2,4-dichlorophenyl)ethylamino]-2,6-dimethylpyridine-3-carbonitrile
CID 81061197
3-chloro-4-(pent-4-ynylamino)benzonitrile
CID 103878417
4-[2-(2,4-dichlorophenyl)ethylamino]-2-fluorobenzonitrile
CID 115367084
3-chloro-4-(2-cyanoethyl)benzonitrile
CID 131029307
5-[2-(2,4-dichlorophenyl)ethylamino]-3-methyl-1,2-thiazole-4-carbonitrile
CID 79375694

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[2-(2,4-dichlorophenyl)ethylamino]benzonitrile?
The IUPAC name of 3-chloro-4-[2-(2,4-dichlorophenyl)ethylamino]benzonitrile (CID 63511428) is 3-chloro-4-[2-(2,4-dichlorophenyl)ethylamino]benzonitrile.
What is the SMILES notation for 3-chloro-4-[2-(2,4-dichlorophenyl)ethylamino]benzonitrile?
The canonical SMILES for 3-chloro-4-[2-(2,4-dichlorophenyl)ethylamino]benzonitrile is N#Cc1ccc(NCCc2ccc(Cl)cc2Cl)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[2-(2,4-dichlorophenyl)ethylamino]benzonitrile?
The InChIKey is OVJWWBZGLXTPAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl3N2/c16-12-3-2-11(13(17)8-12)5-6-20-15-4-1-10(9-19)7-14(15)18/h1-4,7-8,20H,5-6H2.
What are the key properties of 3-chloro-4-[2-(2,4-dichlorophenyl)ethylamino]benzonitrile?
3-chloro-4-[2-(2,4-dichlorophenyl)ethylamino]benzonitrile has a molecular weight of 325.63 g/mol, XLogP of 5.17, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[2-(2,4-dichlorophenyl)ethylamino]benzonitrile is sourced from PubChem (CID 63511428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).