4-[4-chloro-2-(chloromethyl)-N-methylanilino]benzonitrile

C15H12Cl2N2 — CID 114846631

IUPAC4-[4-chloro-2-(chloromethyl)-N-methylanilino]benzonitrile
SMILESCN(c1ccc(C#N)cc1)c1ccc(Cl)cc1CCl
InChIInChI=1S/C15H12Cl2N2/c1-19(14-5-2-11(10-18)3-6-14)15-7-4-13(17)8-12(15)9-16/h2-8H,9H2,1H3
InChIKeyLXYNFLLMZYNKIZ-UHFFFAOYSA-N
MW291.18 g/mol
LogP4.72
Rot. Bonds3

About 4-[4-chloro-2-(chloromethyl)-N-methylanilino]benzonitrile

4-[4-chloro-2-(chloromethyl)-N-methylanilino]benzonitrile (PubChem CID 114846631) has the molecular formula C15H12Cl2N2 and a molecular weight of 291.18 g/mol. Its IUPAC name is 4-[4-chloro-2-(chloromethyl)-N-methylanilino]benzonitrile.

Molecular Properties

Compound Name4-[4-chloro-2-(chloromethyl)-N-methylanilino]benzonitrile
PubChem CID114846631
Molecular FormulaC15H12Cl2N2
Molecular Weight291.18 g/mol
Exact Mass290.04
IUPAC Name4-[4-chloro-2-(chloromethyl)-N-methylanilino]benzonitrile
SMILESCN(c1ccc(C#N)cc1)c1ccc(Cl)cc1CCl
InChIInChI=1S/C15H12Cl2N2/c1-19(14-5-2-11(10-18)3-6-14)15-7-4-13(17)8-12(15)9-16/h2-8H,9H2,1H3
InChIKeyLXYNFLLMZYNKIZ-UHFFFAOYSA-N
XLogP4.72
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.18
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-(4-chloro-2-formyl-N-methylanilino)benzonitrile
CID 114844270
3-chloro-4-(4-cyano-N-methylanilino)benzonitrile
CID 63094109
4-[(2,5-dichlorophenyl)methyl-methylamino]benzonitrile
CID 65317327
5-chloro-2-(N,4-dimethylanilino)benzonitrile
CID 63511822
4-[2-(hydroxymethyl)-N-methylanilino]benzonitrile
CID 62981172
3-[2-(chloromethyl)-N-methylanilino]benzonitrile
CID 62981874
4-(2-chloro-4-formyl-N-methylanilino)benzonitrile
CID 81145323
4-chloro-2-(chloromethyl)-N-methyl-N-propan-2-ylaniline
CID 114846318
2-(4-cyano-N-methylanilino)-5-fluorobenzonitrile
CID 63673596
2,5-dichloro-N-(4-cyanophenyl)-N-methylbenzamide
CID 62982925
4-[3-(chloromethyl)-5-fluoro-N-methylanilino]benzonitrile
CID 106530433
4-[(5-chloro-3-fluoro-2-pyridinyl)-methylamino]benzonitrile
CID 79727609

Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-2-(chloromethyl)-N-methylanilino]benzonitrile?
The IUPAC name of 4-[4-chloro-2-(chloromethyl)-N-methylanilino]benzonitrile (CID 114846631) is 4-[4-chloro-2-(chloromethyl)-N-methylanilino]benzonitrile.
What is the SMILES notation for 4-[4-chloro-2-(chloromethyl)-N-methylanilino]benzonitrile?
The canonical SMILES for 4-[4-chloro-2-(chloromethyl)-N-methylanilino]benzonitrile is CN(c1ccc(C#N)cc1)c1ccc(Cl)cc1CCl.
What is the InChIKey of 4-[4-chloro-2-(chloromethyl)-N-methylanilino]benzonitrile?
The InChIKey is LXYNFLLMZYNKIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2N2/c1-19(14-5-2-11(10-18)3-6-14)15-7-4-13(17)8-12(15)9-16/h2-8H,9H2,1H3.
What are the key properties of 4-[4-chloro-2-(chloromethyl)-N-methylanilino]benzonitrile?
4-[4-chloro-2-(chloromethyl)-N-methylanilino]benzonitrile has a molecular weight of 291.18 g/mol, XLogP of 4.72, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-2-(chloromethyl)-N-methylanilino]benzonitrile is sourced from PubChem (CID 114846631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).