3-chloro-4-[(5-chloro-2-methylanilino)methyl]benzonitrile

C15H12Cl2N2 — CID 102663740

IUPAC3-chloro-4-[(5-chloro-2-methylanilino)methyl]benzonitrile
SMILESCc1ccc(Cl)cc1NCc1ccc(C#N)cc1Cl
InChIInChI=1S/C15H12Cl2N2/c1-10-2-5-13(16)7-15(10)19-9-12-4-3-11(8-18)6-14(12)17/h2-7,19H,9H2,1H3
InChIKeyCLGZUXWVOBBZCB-UHFFFAOYSA-N
MW291.18 g/mol
LogP4.79
Rot. Bonds3

About 3-chloro-4-[(5-chloro-2-methylanilino)methyl]benzonitrile

3-chloro-4-[(5-chloro-2-methylanilino)methyl]benzonitrile (PubChem CID 102663740) has the molecular formula C15H12Cl2N2 and a molecular weight of 291.18 g/mol. Its IUPAC name is 3-chloro-4-[(5-chloro-2-methylanilino)methyl]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[(5-chloro-2-methylanilino)methyl]benzonitrile
PubChem CID102663740
Molecular FormulaC15H12Cl2N2
Molecular Weight291.18 g/mol
Exact Mass290.04
IUPAC Name3-chloro-4-[(5-chloro-2-methylanilino)methyl]benzonitrile
SMILESCc1ccc(Cl)cc1NCc1ccc(C#N)cc1Cl
InChIInChI=1S/C15H12Cl2N2/c1-10-2-5-13(16)7-15(10)19-9-12-4-3-11(8-18)6-14(12)17/h2-7,19H,9H2,1H3
InChIKeyCLGZUXWVOBBZCB-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

3-[(2-chloro-4-methylphenyl)methylamino]-4-methylbenzonitrile
CID 106862565
3-[(2-bromo-5-chlorophenyl)methylamino]-4-methylbenzonitrile
CID 66160570
3-chloro-4-[(2-fluoro-5-methylanilino)methyl]benzonitrile
CID 102663988
3-chloro-4-[(2-chloro-4-methylphenyl)methylamino]benzonitrile
CID 107807744
3-chloro-4-[(4-fluoro-2-methylanilino)methyl]benzonitrile
CID 102663936
3-bromo-4-[(2,4-dichlorophenyl)methylamino]benzonitrile
CID 43722738
4-[(4-chloro-2-fluoroanilino)methyl]-3-methylbenzonitrile
CID 114480034
4-chloro-3-[(2-chloro-4-methylphenyl)methylamino]benzonitrile
CID 106862898
3-chloro-4-[(2-fluoroanilino)methyl]benzonitrile
CID 102663908
4-[(4-bromo-3,5-dimethylanilino)methyl]-3-chlorobenzonitrile
CID 107573647
3-methyl-4-[(2,4,5-trichloroanilino)methyl]benzonitrile
CID 114479610
3-[(5-chloro-2-fluoroanilino)methyl]-4-fluorobenzonitrile
CID 43438478

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(5-chloro-2-methylanilino)methyl]benzonitrile?
The IUPAC name of 3-chloro-4-[(5-chloro-2-methylanilino)methyl]benzonitrile (CID 102663740) is 3-chloro-4-[(5-chloro-2-methylanilino)methyl]benzonitrile.
What is the SMILES notation for 3-chloro-4-[(5-chloro-2-methylanilino)methyl]benzonitrile?
The canonical SMILES for 3-chloro-4-[(5-chloro-2-methylanilino)methyl]benzonitrile is Cc1ccc(Cl)cc1NCc1ccc(C#N)cc1Cl.
What is the InChIKey of 3-chloro-4-[(5-chloro-2-methylanilino)methyl]benzonitrile?
The InChIKey is CLGZUXWVOBBZCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2N2/c1-10-2-5-13(16)7-15(10)19-9-12-4-3-11(8-18)6-14(12)17/h2-7,19H,9H2,1H3.
What are the key properties of 3-chloro-4-[(5-chloro-2-methylanilino)methyl]benzonitrile?
3-chloro-4-[(5-chloro-2-methylanilino)methyl]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-[(5-chloro-2-methylanilino)methyl]benzonitrile is sourced from PubChem (CID 102663740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).