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

C16H15ClN2 — CID 106862565

IUPAC3-[(2-chloro-4-methylphenyl)methylamino]-4-methylbenzonitrile
SMILESCc1ccc(CNc2cc(C#N)ccc2C)c(Cl)c1
InChIInChI=1S/C16H15ClN2/c1-11-3-6-14(15(17)7-11)10-19-16-8-13(9-18)5-4-12(16)2/h3-8,19H,10H2,1-2H3
InChIKeyDPTHVEKLVAQEGJ-UHFFFAOYSA-N
MW270.76 g/mol
LogP4.44
Rot. Bonds3

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

3-[(2-chloro-4-methylphenyl)methylamino]-4-methylbenzonitrile (PubChem CID 106862565) has the molecular formula C16H15ClN2 and a molecular weight of 270.76 g/mol. Its IUPAC name is 3-[(2-chloro-4-methylphenyl)methylamino]-4-methylbenzonitrile.

Molecular Properties

Compound Name3-[(2-chloro-4-methylphenyl)methylamino]-4-methylbenzonitrile
PubChem CID106862565
Molecular FormulaC16H15ClN2
Molecular Weight270.76 g/mol
Exact Mass270.09
IUPAC Name3-[(2-chloro-4-methylphenyl)methylamino]-4-methylbenzonitrile
SMILESCc1ccc(CNc2cc(C#N)ccc2C)c(Cl)c1
InChIInChI=1S/C16H15ClN2/c1-11-3-6-14(15(17)7-11)10-19-16-8-13(9-18)5-4-12(16)2/h3-8,19H,10H2,1-2H3
InChIKeyDPTHVEKLVAQEGJ-UHFFFAOYSA-N
XLogP4.44
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.76
LogP ≤ 54.44
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-chloro-4-[(2-chloro-4-methylphenyl)methylamino]benzonitrile
CID 107807744
3-chloro-4-[(5-chloro-2-methylanilino)methyl]benzonitrile
CID 102663740
3-chloro-4-[(2-fluoro-5-methylanilino)methyl]benzonitrile
CID 102663988
3-chloro-4-[(4-fluoro-2-methylanilino)methyl]benzonitrile
CID 102663936
3-[(2-bromo-5-chlorophenyl)methylamino]-4-methylbenzonitrile
CID 66160570
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-[(3-bromo-5-methylanilino)methyl]-3-chlorobenzonitrile
CID 107583304
3-[(2-aminophenyl)methylamino]-4-methylbenzonitrile
CID 66417871
4-[(2,5-dichloro-4-methylanilino)methyl]-3-methylbenzonitrile
CID 114480755

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-4-methylphenyl)methylamino]-4-methylbenzonitrile?
The IUPAC name of 3-[(2-chloro-4-methylphenyl)methylamino]-4-methylbenzonitrile (CID 106862565) is 3-[(2-chloro-4-methylphenyl)methylamino]-4-methylbenzonitrile.
What is the SMILES notation for 3-[(2-chloro-4-methylphenyl)methylamino]-4-methylbenzonitrile?
The canonical SMILES for 3-[(2-chloro-4-methylphenyl)methylamino]-4-methylbenzonitrile is Cc1ccc(CNc2cc(C#N)ccc2C)c(Cl)c1.
What is the InChIKey of 3-[(2-chloro-4-methylphenyl)methylamino]-4-methylbenzonitrile?
The InChIKey is DPTHVEKLVAQEGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2/c1-11-3-6-14(15(17)7-11)10-19-16-8-13(9-18)5-4-12(16)2/h3-8,19H,10H2,1-2H3.
What are the key properties of 3-[(2-chloro-4-methylphenyl)methylamino]-4-methylbenzonitrile?
3-[(2-chloro-4-methylphenyl)methylamino]-4-methylbenzonitrile has a molecular weight of 270.76 g/mol, XLogP of 4.44, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-4-methylphenyl)methylamino]-4-methylbenzonitrile is sourced from PubChem (CID 106862565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).