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

C15H12Cl2N2 — CID 106816229

IUPAC2-chloro-4-[(3-chloro-4-methylphenyl)methylamino]benzonitrile
SMILESCc1ccc(CNc2ccc(C#N)c(Cl)c2)cc1Cl
InChIInChI=1S/C15H12Cl2N2/c1-10-2-3-11(6-14(10)16)9-19-13-5-4-12(8-18)15(17)7-13/h2-7,19H,9H2,1H3
InChIKeyICDNRSBEXRQILY-UHFFFAOYSA-N
MW291.18 g/mol
LogP4.79
Rot. Bonds3

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

2-chloro-4-[(3-chloro-4-methylphenyl)methylamino]benzonitrile (PubChem CID 106816229) has the molecular formula C15H12Cl2N2 and a molecular weight of 291.18 g/mol. Its IUPAC name is 2-chloro-4-[(3-chloro-4-methylphenyl)methylamino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[(3-chloro-4-methylphenyl)methylamino]benzonitrile
PubChem CID106816229
Molecular FormulaC15H12Cl2N2
Molecular Weight291.18 g/mol
Exact Mass290.04
IUPAC Name2-chloro-4-[(3-chloro-4-methylphenyl)methylamino]benzonitrile
SMILESCc1ccc(CNc2ccc(C#N)c(Cl)c2)cc1Cl
InChIInChI=1S/C15H12Cl2N2/c1-10-2-3-11(6-14(10)16)9-19-13-5-4-12(8-18)15(17)7-13/h2-7,19H,9H2,1H3
InChIKeyICDNRSBEXRQILY-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

2-chloro-5-[(3-chloro-4-methylphenyl)methylamino]benzonitrile
CID 106816335
5-[(3-chloro-4-cyanoanilino)methyl]-2-methoxybenzonitrile
CID 65336304
4-[(3-bromo-4-chlorophenyl)methylamino]-2-chlorobenzonitrile
CID 83235729
2-chloro-4-[(4-methylsulfanylphenyl)methylamino]benzonitrile
CID 43347931
2-chloro-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)benzonitrile
CID 43347932
2-chloro-4-[(2,6-dimethylphenyl)methylamino]benzonitrile
CID 78997573
2-chloro-4-[(2,4,6-trimethylphenyl)methylamino]benzonitrile
CID 43348060
2-chloro-4-(2,3-dihydro-1H-inden-5-ylmethylamino)benzonitrile
CID 63939427
2-chloro-4-[(5-methyl-3-pyridinyl)methylamino]benzonitrile
CID 113341163
N-[(3-chloro-4-methylphenyl)methyl]-4-methylaniline
CID 106816096
2-chloro-4-[(4-nitrophenyl)methylamino]benzonitrile
CID 43244756
3-chloro-N-[(3,4-difluorophenyl)methyl]-4-methylaniline
CID 29045125

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(3-chloro-4-methylphenyl)methylamino]benzonitrile?
The IUPAC name of 2-chloro-4-[(3-chloro-4-methylphenyl)methylamino]benzonitrile (CID 106816229) is 2-chloro-4-[(3-chloro-4-methylphenyl)methylamino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[(3-chloro-4-methylphenyl)methylamino]benzonitrile?
The canonical SMILES for 2-chloro-4-[(3-chloro-4-methylphenyl)methylamino]benzonitrile is Cc1ccc(CNc2ccc(C#N)c(Cl)c2)cc1Cl.
What is the InChIKey of 2-chloro-4-[(3-chloro-4-methylphenyl)methylamino]benzonitrile?
The InChIKey is ICDNRSBEXRQILY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2N2/c1-10-2-3-11(6-14(10)16)9-19-13-5-4-12(8-18)15(17)7-13/h2-7,19H,9H2,1H3.
What are the key properties of 2-chloro-4-[(3-chloro-4-methylphenyl)methylamino]benzonitrile?
2-chloro-4-[(3-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 2-chloro-4-[(3-chloro-4-methylphenyl)methylamino]benzonitrile is sourced from PubChem (CID 106816229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).