3-chloro-4-[(2-chloro-4-methylphenyl)methylamino]benzonitrile

C15H12Cl2N2 — CID 107807744

IUPAC3-chloro-4-[(2-chloro-4-methylphenyl)methylamino]benzonitrile
SMILESCc1ccc(CNc2ccc(C#N)cc2Cl)c(Cl)c1
InChIInChI=1S/C15H12Cl2N2/c1-10-2-4-12(13(16)6-10)9-19-15-5-3-11(8-18)7-14(15)17/h2-7,19H,9H2,1H3
InChIKeyDFAHEGFHGYUHMC-UHFFFAOYSA-N
MW291.18 g/mol
LogP4.79
Rot. Bonds3

About 3-chloro-4-[(2-chloro-4-methylphenyl)methylamino]benzonitrile

3-chloro-4-[(2-chloro-4-methylphenyl)methylamino]benzonitrile (PubChem CID 107807744) has the molecular formula C15H12Cl2N2 and a molecular weight of 291.18 g/mol. Its IUPAC name is 3-chloro-4-[(2-chloro-4-methylphenyl)methylamino]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[(2-chloro-4-methylphenyl)methylamino]benzonitrile
PubChem CID107807744
Molecular FormulaC15H12Cl2N2
Molecular Weight291.18 g/mol
Exact Mass290.04
IUPAC Name3-chloro-4-[(2-chloro-4-methylphenyl)methylamino]benzonitrile
SMILESCc1ccc(CNc2ccc(C#N)cc2Cl)c(Cl)c1
InChIInChI=1S/C15H12Cl2N2/c1-10-2-4-12(13(16)6-10)9-19-15-5-3-11(8-18)7-14(15)17/h2-7,19H,9H2,1H3
InChIKeyDFAHEGFHGYUHMC-UHFFFAOYSA-N
XLogP4.79
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.18
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-chloro-3-[(2-chloro-4-methylphenyl)methylamino]benzonitrile
CID 106862898
3-[(2-chloro-4-methylphenyl)methylamino]-4-methylbenzonitrile
CID 106862565
3-chloro-4-[(2-fluoro-5-methylanilino)methyl]benzonitrile
CID 102663988
3-chloro-4-[(2-ethylphenyl)methylamino]benzonitrile
CID 64680342
3-chloro-4-[(4-fluoro-2-methylanilino)methyl]benzonitrile
CID 102663936
3-chloro-4-[(5-chloro-2-methylanilino)methyl]benzonitrile
CID 102663740
4-[(3-bromo-5-methylanilino)methyl]-3-chlorobenzonitrile
CID 107583304
3-chloro-4-[(2-chloro-4-cyanoanilino)methyl]benzamide
CID 107807922
4-[(2-chloro-5-methylanilino)methyl]-3-fluorobenzonitrile
CID 103768039
3-methyl-4-[(2,4,5-trichloroanilino)methyl]benzonitrile
CID 114479610
4-bromo-2-[(2-chloro-4-methylphenyl)methylamino]benzonitrile
CID 107797851
4-[(2,5-dichloro-4-methylanilino)methyl]-3-methylbenzonitrile
CID 114480755

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(2-chloro-4-methylphenyl)methylamino]benzonitrile?
The IUPAC name of 3-chloro-4-[(2-chloro-4-methylphenyl)methylamino]benzonitrile (CID 107807744) is 3-chloro-4-[(2-chloro-4-methylphenyl)methylamino]benzonitrile.
What is the SMILES notation for 3-chloro-4-[(2-chloro-4-methylphenyl)methylamino]benzonitrile?
The canonical SMILES for 3-chloro-4-[(2-chloro-4-methylphenyl)methylamino]benzonitrile is Cc1ccc(CNc2ccc(C#N)cc2Cl)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[(2-chloro-4-methylphenyl)methylamino]benzonitrile?
The InChIKey is DFAHEGFHGYUHMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2N2/c1-10-2-4-12(13(16)6-10)9-19-15-5-3-11(8-18)7-14(15)17/h2-7,19H,9H2,1H3.
What are the key properties of 3-chloro-4-[(2-chloro-4-methylphenyl)methylamino]benzonitrile?
3-chloro-4-[(2-chloro-4-methylphenyl)methylamino]benzonitrile has a molecular weight of 291.18 g/mol, XLogP of 4.79, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(2-chloro-4-methylphenyl)methylamino]benzonitrile is sourced from PubChem (CID 107807744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).