2-chloro-6-[(4-methoxyphenyl)methylamino]pyridine-3-carbonitrile

C14H12ClN3O — CID 142587231

IUPAC2-chloro-6-[(4-methoxyphenyl)methylamino]pyridine-3-carbonitrile
SMILESCOc1ccc(CNc2ccc(C#N)c(Cl)n2)cc1
InChIInChI=1S/C14H12ClN3O/c1-19-12-5-2-10(3-6-12)9-17-13-7-4-11(8-16)14(15)18-13/h2-7H,9H2,1H3,(H,17,18)
InChIKeyFHJNZIWBDMYSAP-UHFFFAOYSA-N
MW273.72 g/mol
LogP3.23
Rot. Bonds4

About 2-chloro-6-[(4-methoxyphenyl)methylamino]pyridine-3-carbonitrile

2-chloro-6-[(4-methoxyphenyl)methylamino]pyridine-3-carbonitrile (PubChem CID 142587231) has the molecular formula C14H12ClN3O and a molecular weight of 273.72 g/mol. Its IUPAC name is 2-chloro-6-[(4-methoxyphenyl)methylamino]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-chloro-6-[(4-methoxyphenyl)methylamino]pyridine-3-carbonitrile
PubChem CID142587231
Molecular FormulaC14H12ClN3O
Molecular Weight273.72 g/mol
Exact Mass273.07
IUPAC Name2-chloro-6-[(4-methoxyphenyl)methylamino]pyridine-3-carbonitrile
SMILESCOc1ccc(CNc2ccc(C#N)c(Cl)n2)cc1
InChIInChI=1S/C14H12ClN3O/c1-19-12-5-2-10(3-6-12)9-17-13-7-4-11(8-16)14(15)18-13/h2-7H,9H2,1H3,(H,17,18)
InChIKeyFHJNZIWBDMYSAP-UHFFFAOYSA-N
XLogP3.23
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.72
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-2-[(4-methoxyphenyl)methylamino]pyridine-4-carbonitrile
CID 107056731
2-chloro-6-(methylamino)pyridine-3-carbonitrile
CID 119017816
N-[(4-methoxyphenyl)methyl]-6-methyl-5-nitropyridin-2-amine
CID 80718457
2-[(4-methoxyphenyl)methylamino]-5-methylbenzonitrile
CID 107926880
6-[(4-methoxyphenyl)methylamino]-4-(trifluoromethyl)pyridine-2-carbonitrile
CID 174777830
2-[[4-(aminomethyl)phenyl]methylamino]-4-methoxybenzonitrile
CID 81304530
6-chloro-4-[(4-methoxyphenyl)methylamino]quinoline-3-carbonitrile;hydrochloride
CID 71779770
4-[[4-[(4-methoxyphenyl)methylamino]pyrimidin-2-yl]amino]benzonitrile
CID 112892516
3-N-(4-methoxyphenyl)-6-N-[(4-methoxyphenyl)methyl]pyridazine-3,6-diamine
CID 101161568
5-[(4-methoxyphenyl)methylamino]benzene-1,3-dicarbonitrile
CID 174921952
5-chloro-N-[(4-methoxyphenyl)methyl]pyridazin-3-amine
CID 134419132
6-chloro-2-iodo-N-[(4-methoxyphenyl)methyl]pyrimidin-4-amine
CID 118937016

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[(4-methoxyphenyl)methylamino]pyridine-3-carbonitrile?
The IUPAC name of 2-chloro-6-[(4-methoxyphenyl)methylamino]pyridine-3-carbonitrile (CID 142587231) is 2-chloro-6-[(4-methoxyphenyl)methylamino]pyridine-3-carbonitrile.
What is the SMILES notation for 2-chloro-6-[(4-methoxyphenyl)methylamino]pyridine-3-carbonitrile?
The canonical SMILES for 2-chloro-6-[(4-methoxyphenyl)methylamino]pyridine-3-carbonitrile is COc1ccc(CNc2ccc(C#N)c(Cl)n2)cc1.
What is the InChIKey of 2-chloro-6-[(4-methoxyphenyl)methylamino]pyridine-3-carbonitrile?
The InChIKey is FHJNZIWBDMYSAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O/c1-19-12-5-2-10(3-6-12)9-17-13-7-4-11(8-16)14(15)18-13/h2-7H,9H2,1H3,(H,17,18).
What are the key properties of 2-chloro-6-[(4-methoxyphenyl)methylamino]pyridine-3-carbonitrile?
2-chloro-6-[(4-methoxyphenyl)methylamino]pyridine-3-carbonitrile has a molecular weight of 273.72 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[(4-methoxyphenyl)methylamino]pyridine-3-carbonitrile is sourced from PubChem (CID 142587231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).