4-chloro-2-[[(3-methylphenyl)-pyridin-2-ylmethyl]amino]benzonitrile

C20H16ClN3 — CID 133414861

IUPAC4-chloro-2-[[(3-methylphenyl)-pyridin-2-ylmethyl]amino]benzonitrile
SMILESCc1cccc(C(Nc2cc(Cl)ccc2C#N)c2ccccn2)c1
InChIInChI=1S/C20H16ClN3/c1-14-5-4-6-15(11-14)20(18-7-2-3-10-23-18)24-19-12-17(21)9-8-16(19)13-22/h2-12,20,24H,1H3
InChIKeyHCQWOJGYMUOUEG-UHFFFAOYSA-N
MW333.82 g/mol
LogP5.12
Rot. Bonds4

About 4-chloro-2-[[(3-methylphenyl)-pyridin-2-ylmethyl]amino]benzonitrile

4-chloro-2-[[(3-methylphenyl)-pyridin-2-ylmethyl]amino]benzonitrile (PubChem CID 133414861) has the molecular formula C20H16ClN3 and a molecular weight of 333.82 g/mol. Its IUPAC name is 4-chloro-2-[[(3-methylphenyl)-pyridin-2-ylmethyl]amino]benzonitrile.

Molecular Properties

Compound Name4-chloro-2-[[(3-methylphenyl)-pyridin-2-ylmethyl]amino]benzonitrile
PubChem CID133414861
Molecular FormulaC20H16ClN3
Molecular Weight333.82 g/mol
Exact Mass333.10
IUPAC Name4-chloro-2-[[(3-methylphenyl)-pyridin-2-ylmethyl]amino]benzonitrile
SMILESCc1cccc(C(Nc2cc(Cl)ccc2C#N)c2ccccn2)c1
InChIInChI=1S/C20H16ClN3/c1-14-5-4-6-15(11-14)20(18-7-2-3-10-23-18)24-19-12-17(21)9-8-16(19)13-22/h2-12,20,24H,1H3
InChIKeyHCQWOJGYMUOUEG-UHFFFAOYSA-N
XLogP5.12
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.82
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-chloro-2-[[(3-methylphenyl)-pyridin-2-ylmethyl]amino]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-chloro-N-[(3-methylphenyl)-pyridin-2-ylmethyl]-5-nitropyridin-2-amine
CID 133414774
3-bromo-N-[(3-methylphenyl)-pyridin-2-ylmethyl]-5-nitropyridin-2-amine
CID 133414684
2-[[(3-methylphenyl)-pyridin-2-ylmethyl]amino]-5-nitrobenzenesulfonamide
CID 133414638
3-chloro-5-[[(3-chlorophenyl)-pyridin-2-ylmethyl]amino]-1,2-thiazole-4-carbonitrile
CID 133364072
N-[(3-methylphenyl)-pyridin-2-ylmethyl]-4-(trifluoromethyl)pyridin-2-amine
CID 133414669
4-chloro-2-(dithiophen-2-ylmethylamino)benzonitrile
CID 43780568
4-chloro-5-[[(3-chlorophenyl)-pyridin-2-ylmethyl]amino]-2-methylpyridazin-3-one
CID 133364168
5-methyl-N-[(3-methylphenyl)-pyridin-2-ylmethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 133414822
methyl 2-(5-chloro-2-cyanoanilino)-2-phenylacetate
CID 63081565
N-[(3-methylphenyl)-pyridin-2-ylmethyl]-5-(trifluoromethyl)pyridin-2-amine
CID 133414877
N-[(3-chlorophenyl)-pyridin-2-ylmethyl]-4-fluoro-2-nitroaniline
CID 133364043
2-[[(R)-(3-chlorophenyl)-pyridin-2-ylmethyl]amino]-N-(cyanomethyl)acetamide
CID 96542751

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[(3-methylphenyl)-pyridin-2-ylmethyl]amino]benzonitrile?
The IUPAC name of 4-chloro-2-[[(3-methylphenyl)-pyridin-2-ylmethyl]amino]benzonitrile (CID 133414861) is 4-chloro-2-[[(3-methylphenyl)-pyridin-2-ylmethyl]amino]benzonitrile.
What is the SMILES notation for 4-chloro-2-[[(3-methylphenyl)-pyridin-2-ylmethyl]amino]benzonitrile?
The canonical SMILES for 4-chloro-2-[[(3-methylphenyl)-pyridin-2-ylmethyl]amino]benzonitrile is Cc1cccc(C(Nc2cc(Cl)ccc2C#N)c2ccccn2)c1.
What is the InChIKey of 4-chloro-2-[[(3-methylphenyl)-pyridin-2-ylmethyl]amino]benzonitrile?
The InChIKey is HCQWOJGYMUOUEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3/c1-14-5-4-6-15(11-14)20(18-7-2-3-10-23-18)24-19-12-17(21)9-8-16(19)13-22/h2-12,20,24H,1H3.
What are the key properties of 4-chloro-2-[[(3-methylphenyl)-pyridin-2-ylmethyl]amino]benzonitrile?
4-chloro-2-[[(3-methylphenyl)-pyridin-2-ylmethyl]amino]benzonitrile has a molecular weight of 333.82 g/mol, XLogP of 5.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[(3-methylphenyl)-pyridin-2-ylmethyl]amino]benzonitrile is sourced from PubChem (CID 133414861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).