5-[[(6-chloro-2-methyl-3-pyridinyl)amino]methyl]-2-methoxybenzonitrile

C15H14ClN3O — CID 107266262

IUPAC5-[[(6-chloro-2-methyl-3-pyridinyl)amino]methyl]-2-methoxybenzonitrile
SMILESCOc1ccc(CNc2ccc(Cl)nc2C)cc1C#N
InChIInChI=1S/C15H14ClN3O/c1-10-13(4-6-15(16)19-10)18-9-11-3-5-14(20-2)12(7-11)8-17/h3-7,18H,9H2,1-2H3
InChIKeyISFPJERDISRFOL-UHFFFAOYSA-N
MW287.75 g/mol
LogP3.54
Rot. Bonds4

About 5-[[(6-chloro-2-methyl-3-pyridinyl)amino]methyl]-2-methoxybenzonitrile

5-[[(6-chloro-2-methyl-3-pyridinyl)amino]methyl]-2-methoxybenzonitrile (PubChem CID 107266262) has the molecular formula C15H14ClN3O and a molecular weight of 287.75 g/mol. Its IUPAC name is 5-[[(6-chloro-2-methyl-3-pyridinyl)amino]methyl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name5-[[(6-chloro-2-methyl-3-pyridinyl)amino]methyl]-2-methoxybenzonitrile
PubChem CID107266262
Molecular FormulaC15H14ClN3O
Molecular Weight287.75 g/mol
Exact Mass287.08
IUPAC Name5-[[(6-chloro-2-methyl-3-pyridinyl)amino]methyl]-2-methoxybenzonitrile
SMILESCOc1ccc(CNc2ccc(Cl)nc2C)cc1C#N
InChIInChI=1S/C15H14ClN3O/c1-10-13(4-6-15(16)19-10)18-9-11-3-5-14(20-2)12(7-11)8-17/h3-7,18H,9H2,1-2H3
InChIKeyISFPJERDISRFOL-UHFFFAOYSA-N
XLogP3.54
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.75
LogP ≤ 53.54
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

5-[[(2-chloro-3-pyridinyl)amino]methyl]-2-methoxybenzonitrile
CID 65340847
5-[(2-chloroanilino)methyl]-2-methoxybenzonitrile
CID 65336198
5-[(2,5-dimethylanilino)methyl]-2-methoxybenzonitrile
CID 65335959
5-[(3-chloro-4-cyanoanilino)methyl]-2-methoxybenzonitrile
CID 65336304
5-[(5-bromo-2-methoxyanilino)methyl]-2-methoxybenzonitrile
CID 65341007
5-[(2-bromo-4-cyanoanilino)methyl]-2-methoxybenzonitrile
CID 65341093
5-[(2-bromo-4-fluoroanilino)methyl]-2-methoxybenzonitrile
CID 65336157
5-[(2,5-difluoroanilino)methyl]-2-methoxybenzonitrile
CID 65336388
5-[(2,5-dibromoanilino)methyl]-2-methoxybenzonitrile
CID 65341283
5-[(2,6-dichloro-4-fluoroanilino)methyl]-2-methoxybenzonitrile
CID 83078187
5-[(2-ethoxyanilino)methyl]-2-methoxybenzonitrile
CID 65336194
5-[[2-(hydroxymethyl)anilino]methyl]-2-methoxybenzonitrile
CID 65340609

Frequently Asked Questions

What is the IUPAC name of 5-[[(6-chloro-2-methyl-3-pyridinyl)amino]methyl]-2-methoxybenzonitrile?
The IUPAC name of 5-[[(6-chloro-2-methyl-3-pyridinyl)amino]methyl]-2-methoxybenzonitrile (CID 107266262) is 5-[[(6-chloro-2-methyl-3-pyridinyl)amino]methyl]-2-methoxybenzonitrile.
What is the SMILES notation for 5-[[(6-chloro-2-methyl-3-pyridinyl)amino]methyl]-2-methoxybenzonitrile?
The canonical SMILES for 5-[[(6-chloro-2-methyl-3-pyridinyl)amino]methyl]-2-methoxybenzonitrile is COc1ccc(CNc2ccc(Cl)nc2C)cc1C#N.
What is the InChIKey of 5-[[(6-chloro-2-methyl-3-pyridinyl)amino]methyl]-2-methoxybenzonitrile?
The InChIKey is ISFPJERDISRFOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3O/c1-10-13(4-6-15(16)19-10)18-9-11-3-5-14(20-2)12(7-11)8-17/h3-7,18H,9H2,1-2H3.
What are the key properties of 5-[[(6-chloro-2-methyl-3-pyridinyl)amino]methyl]-2-methoxybenzonitrile?
5-[[(6-chloro-2-methyl-3-pyridinyl)amino]methyl]-2-methoxybenzonitrile has a molecular weight of 287.75 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(6-chloro-2-methyl-3-pyridinyl)amino]methyl]-2-methoxybenzonitrile is sourced from PubChem (CID 107266262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).