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

C14H12ClN3 — CID 113341163

IUPAC2-chloro-4-[(5-methyl-3-pyridinyl)methylamino]benzonitrile
SMILESCc1cncc(CNc2ccc(C#N)c(Cl)c2)c1
InChIInChI=1S/C14H12ClN3/c1-10-4-11(8-17-7-10)9-18-13-3-2-12(6-16)14(15)5-13/h2-5,7-8,18H,9H2,1H3
InChIKeyMVKJDJUWFSRZEO-UHFFFAOYSA-N
MW257.72 g/mol
LogP3.53
Rot. Bonds3

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

2-chloro-4-[(5-methyl-3-pyridinyl)methylamino]benzonitrile (PubChem CID 113341163) has the molecular formula C14H12ClN3 and a molecular weight of 257.72 g/mol. Its IUPAC name is 2-chloro-4-[(5-methyl-3-pyridinyl)methylamino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[(5-methyl-3-pyridinyl)methylamino]benzonitrile
PubChem CID113341163
Molecular FormulaC14H12ClN3
Molecular Weight257.72 g/mol
Exact Mass257.07
IUPAC Name2-chloro-4-[(5-methyl-3-pyridinyl)methylamino]benzonitrile
SMILESCc1cncc(CNc2ccc(C#N)c(Cl)c2)c1
InChIInChI=1S/C14H12ClN3/c1-10-4-11(8-17-7-10)9-18-13-3-2-12(6-16)14(15)5-13/h2-5,7-8,18H,9H2,1H3
InChIKeyMVKJDJUWFSRZEO-UHFFFAOYSA-N
XLogP3.53
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.72
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(5-bromo-3-pyridinyl)methylamino]-2-chlorobenzonitrile
CID 104796715
2-chloro-4-[(3-chloro-4-methylphenyl)methylamino]benzonitrile
CID 106816229
2-chloro-4-[(2,4,6-trimethylphenyl)methylamino]benzonitrile
CID 43348060
4-chloro-3-methoxy-N-[(5-methyl-3-pyridinyl)methyl]aniline
CID 107621623
2-chloro-4-[(4-methylsulfanylphenyl)methylamino]benzonitrile
CID 43347931
2-chloro-4-[(2,6-dimethylphenyl)methylamino]benzonitrile
CID 78997573
5-[(3-chloro-4-cyanoanilino)methyl]-2-methoxybenzonitrile
CID 65336304
4-[(3-bromo-4-chlorophenyl)methylamino]-2-chlorobenzonitrile
CID 83235729
2-chloro-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methylamino]benzonitrile
CID 114015314
2-chloro-4-[(4-nitrophenyl)methylamino]benzonitrile
CID 43244756
methyl 4-[(3-chloro-4-cyanoanilino)methyl]benzoate
CID 43244757
2-chloro-4-[(5-methyl-1H-imidazol-4-yl)methylamino]benzonitrile
CID 55114875

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(5-methyl-3-pyridinyl)methylamino]benzonitrile?
The IUPAC name of 2-chloro-4-[(5-methyl-3-pyridinyl)methylamino]benzonitrile (CID 113341163) is 2-chloro-4-[(5-methyl-3-pyridinyl)methylamino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[(5-methyl-3-pyridinyl)methylamino]benzonitrile?
The canonical SMILES for 2-chloro-4-[(5-methyl-3-pyridinyl)methylamino]benzonitrile is Cc1cncc(CNc2ccc(C#N)c(Cl)c2)c1.
What is the InChIKey of 2-chloro-4-[(5-methyl-3-pyridinyl)methylamino]benzonitrile?
The InChIKey is MVKJDJUWFSRZEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3/c1-10-4-11(8-17-7-10)9-18-13-3-2-12(6-16)14(15)5-13/h2-5,7-8,18H,9H2,1H3.
What are the key properties of 2-chloro-4-[(5-methyl-3-pyridinyl)methylamino]benzonitrile?
2-chloro-4-[(5-methyl-3-pyridinyl)methylamino]benzonitrile has a molecular weight of 257.72 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(5-methyl-3-pyridinyl)methylamino]benzonitrile is sourced from PubChem (CID 113341163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).