4-[(2,5-dichloro-4-methylanilino)methyl]-3-methylbenzonitrile

C16H14Cl2N2 — CID 114480755

IUPAC4-[(2,5-dichloro-4-methylanilino)methyl]-3-methylbenzonitrile
SMILESCc1cc(Cl)c(NCc2ccc(C#N)cc2C)cc1Cl
InChIInChI=1S/C16H14Cl2N2/c1-10-5-12(8-19)3-4-13(10)9-20-16-7-14(17)11(2)6-15(16)18/h3-7,20H,9H2,1-2H3
InChIKeyHLBKMZNABYFFQW-UHFFFAOYSA-N
MW305.21 g/mol
LogP5.09
Rot. Bonds3

About 4-[(2,5-dichloro-4-methylanilino)methyl]-3-methylbenzonitrile

4-[(2,5-dichloro-4-methylanilino)methyl]-3-methylbenzonitrile (PubChem CID 114480755) has the molecular formula C16H14Cl2N2 and a molecular weight of 305.21 g/mol. Its IUPAC name is 4-[(2,5-dichloro-4-methylanilino)methyl]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[(2,5-dichloro-4-methylanilino)methyl]-3-methylbenzonitrile
PubChem CID114480755
Molecular FormulaC16H14Cl2N2
Molecular Weight305.21 g/mol
Exact Mass304.05
IUPAC Name4-[(2,5-dichloro-4-methylanilino)methyl]-3-methylbenzonitrile
SMILESCc1cc(Cl)c(NCc2ccc(C#N)cc2C)cc1Cl
InChIInChI=1S/C16H14Cl2N2/c1-10-5-12(8-19)3-4-13(10)9-20-16-7-14(17)11(2)6-15(16)18/h3-7,20H,9H2,1-2H3
InChIKeyHLBKMZNABYFFQW-UHFFFAOYSA-N
XLogP5.09
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.21
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-[(2,5-dichloro-4-methylanilino)methyl]-3-methylbenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methyl-4-[(2,4,5-trichloroanilino)methyl]benzonitrile
CID 114479610
4-[(4-chloro-2-fluoroanilino)methyl]-3-methylbenzonitrile
CID 114480034
3-chloro-4-[(2-chloro-4-methylphenyl)methylamino]benzonitrile
CID 107807744
4-chloro-3-[(2-chloro-4-methylphenyl)methylamino]benzonitrile
CID 106862898
3-[(2-chloro-4-methylphenyl)methylamino]-4-methylbenzonitrile
CID 106862565
3-chloro-4-[(5-chloro-2-methylanilino)methyl]benzonitrile
CID 102663740
4-[(2-chloro-6-fluoroanilino)methyl]-3-methylbenzonitrile
CID 114480866
3-methyl-4-[(2-propylanilino)methyl]benzonitrile
CID 114480098
4-[(4-methoxy-2-methylanilino)methyl]-3-methylbenzonitrile
CID 114480278
4-[(2-chloro-5-methylanilino)methyl]-3-fluorobenzonitrile
CID 103768039
3-chloro-4-[(4-fluoro-2-methylanilino)methyl]benzonitrile
CID 102663936
2-[(4-cyano-2-methylphenyl)methylamino]-6-fluorobenzonitrile
CID 114479886

Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dichloro-4-methylanilino)methyl]-3-methylbenzonitrile?
The IUPAC name of 4-[(2,5-dichloro-4-methylanilino)methyl]-3-methylbenzonitrile (CID 114480755) is 4-[(2,5-dichloro-4-methylanilino)methyl]-3-methylbenzonitrile.
What is the SMILES notation for 4-[(2,5-dichloro-4-methylanilino)methyl]-3-methylbenzonitrile?
The canonical SMILES for 4-[(2,5-dichloro-4-methylanilino)methyl]-3-methylbenzonitrile is Cc1cc(Cl)c(NCc2ccc(C#N)cc2C)cc1Cl.
What is the InChIKey of 4-[(2,5-dichloro-4-methylanilino)methyl]-3-methylbenzonitrile?
The InChIKey is HLBKMZNABYFFQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2N2/c1-10-5-12(8-19)3-4-13(10)9-20-16-7-14(17)11(2)6-15(16)18/h3-7,20H,9H2,1-2H3.
What are the key properties of 4-[(2,5-dichloro-4-methylanilino)methyl]-3-methylbenzonitrile?
4-[(2,5-dichloro-4-methylanilino)methyl]-3-methylbenzonitrile has a molecular weight of 305.21 g/mol, XLogP of 5.09, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dichloro-4-methylanilino)methyl]-3-methylbenzonitrile is sourced from PubChem (CID 114480755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).