2-chloro-6-[(4-methylphenyl)methylamino]pyridine-4-carbonitrile

C14H12ClN3 — CID 83072628

IUPAC2-chloro-6-[(4-methylphenyl)methylamino]pyridine-4-carbonitrile
SMILESCc1ccc(CNc2cc(C#N)cc(Cl)n2)cc1
InChIInChI=1S/C14H12ClN3/c1-10-2-4-11(5-3-10)9-17-14-7-12(8-16)6-13(15)18-14/h2-7H,9H2,1H3,(H,17,18)
InChIKeyMRAWCRNUZAUCIE-UHFFFAOYSA-N
MW257.72 g/mol
LogP3.53
Rot. Bonds3

About 2-chloro-6-[(4-methylphenyl)methylamino]pyridine-4-carbonitrile

2-chloro-6-[(4-methylphenyl)methylamino]pyridine-4-carbonitrile (PubChem CID 83072628) has the molecular formula C14H12ClN3 and a molecular weight of 257.72 g/mol. Its IUPAC name is 2-chloro-6-[(4-methylphenyl)methylamino]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-chloro-6-[(4-methylphenyl)methylamino]pyridine-4-carbonitrile
PubChem CID83072628
Molecular FormulaC14H12ClN3
Molecular Weight257.72 g/mol
Exact Mass257.07
IUPAC Name2-chloro-6-[(4-methylphenyl)methylamino]pyridine-4-carbonitrile
SMILESCc1ccc(CNc2cc(C#N)cc(Cl)n2)cc1
InChIInChI=1S/C14H12ClN3/c1-10-2-4-11(5-3-10)9-17-14-7-12(8-16)6-13(15)18-14/h2-7H,9H2,1H3,(H,17,18)
InChIKeyMRAWCRNUZAUCIE-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-chloro-6-[(4-chlorophenyl)methylamino]pyridine-4-carbonitrile
CID 83074582
2-methyl-6-[(4-methylphenyl)methylamino]pyridine-4-carbonitrile
CID 114765767
4-[[(6-chloro-2-methylpyrimidin-4-yl)amino]methyl]benzonitrile
CID 62481548
2-chloro-6-(4-methylanilino)pyridine-4-carbonitrile
CID 83073400
4-[[(6-chloro-2-ethylpyrimidin-4-yl)amino]methyl]benzonitrile
CID 80935909
2-chloro-6-[(4-methylphenyl)methylamino]pyridine-4-carboxylic acid
CID 43343670
2-chloro-6-[(4-cyanophenyl)methylamino]pyridine-4-carboxylic acid
CID 62268789
2-chloro-6-[(3-methyl-2-pyridinyl)methylamino]pyridine-4-carbonitrile
CID 83077164
2-chloro-6-[2-(4-methoxyphenyl)ethylamino]pyridine-4-carbonitrile
CID 83074583
2-chloro-6-[(4-methylthiophen-3-yl)methylamino]pyridine-4-carbonitrile
CID 83076516
4-[[(2,6-dimethylpyrimidin-4-yl)amino]methyl]benzonitrile
CID 47267638
2-chloro-6-[[2-(methoxymethyl)phenyl]methylamino]pyridine-4-carbonitrile
CID 106192881

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[(4-methylphenyl)methylamino]pyridine-4-carbonitrile?
The IUPAC name of 2-chloro-6-[(4-methylphenyl)methylamino]pyridine-4-carbonitrile (CID 83072628) is 2-chloro-6-[(4-methylphenyl)methylamino]pyridine-4-carbonitrile.
What is the SMILES notation for 2-chloro-6-[(4-methylphenyl)methylamino]pyridine-4-carbonitrile?
The canonical SMILES for 2-chloro-6-[(4-methylphenyl)methylamino]pyridine-4-carbonitrile is Cc1ccc(CNc2cc(C#N)cc(Cl)n2)cc1.
What is the InChIKey of 2-chloro-6-[(4-methylphenyl)methylamino]pyridine-4-carbonitrile?
The InChIKey is MRAWCRNUZAUCIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3/c1-10-2-4-11(5-3-10)9-17-14-7-12(8-16)6-13(15)18-14/h2-7H,9H2,1H3,(H,17,18).
What are the key properties of 2-chloro-6-[(4-methylphenyl)methylamino]pyridine-4-carbonitrile?
2-chloro-6-[(4-methylphenyl)methylamino]pyridine-4-carbonitrile 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-6-[(4-methylphenyl)methylamino]pyridine-4-carbonitrile is sourced from PubChem (CID 83072628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).