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

C14H12ClN3O — CID 65340847

IUPAC5-[[(2-chloro-3-pyridinyl)amino]methyl]-2-methoxybenzonitrile
SMILESCOc1ccc(CNc2cccnc2Cl)cc1C#N
InChIInChI=1S/C14H12ClN3O/c1-19-13-5-4-10(7-11(13)8-16)9-18-12-3-2-6-17-14(12)15/h2-7,18H,9H2,1H3
InChIKeySACWQRIKEQMWNM-UHFFFAOYSA-N
MW273.72 g/mol
LogP3.23
Rot. Bonds4

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

5-[[(2-chloro-3-pyridinyl)amino]methyl]-2-methoxybenzonitrile (PubChem CID 65340847) has the molecular formula C14H12ClN3O and a molecular weight of 273.72 g/mol. Its IUPAC name is 5-[[(2-chloro-3-pyridinyl)amino]methyl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name5-[[(2-chloro-3-pyridinyl)amino]methyl]-2-methoxybenzonitrile
PubChem CID65340847
Molecular FormulaC14H12ClN3O
Molecular Weight273.72 g/mol
Exact Mass273.07
IUPAC Name5-[[(2-chloro-3-pyridinyl)amino]methyl]-2-methoxybenzonitrile
SMILESCOc1ccc(CNc2cccnc2Cl)cc1C#N
InChIInChI=1S/C14H12ClN3O/c1-19-13-5-4-10(7-11(13)8-16)9-18-12-3-2-6-17-14(12)15/h2-7,18H,9H2,1H3
InChIKeySACWQRIKEQMWNM-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

5-[(2-chloroanilino)methyl]-2-methoxybenzonitrile
CID 65336198
5-[[(6-chloro-2-methyl-3-pyridinyl)amino]methyl]-2-methoxybenzonitrile
CID 107266262
5-[(2-ethoxyanilino)methyl]-2-methoxybenzonitrile
CID 65336194
5-[[2-(hydroxymethyl)anilino]methyl]-2-methoxybenzonitrile
CID 65340609
2-chloro-N-[(3-chloro-4,5-dimethoxyphenyl)methyl]pyridin-3-amine
CID 43782434
5-[(3-chloro-4-cyanoanilino)methyl]-2-methoxybenzonitrile
CID 65336304
5-[(5-bromo-2-methoxyanilino)methyl]-2-methoxybenzonitrile
CID 65341007
5-[(2,5-dimethylanilino)methyl]-2-methoxybenzonitrile
CID 65335959
5-[[[4-(dimethylamino)-3-pyridinyl]amino]methyl]-2-methoxybenzonitrile
CID 65335926
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

Frequently Asked Questions

What is the IUPAC name of 5-[[(2-chloro-3-pyridinyl)amino]methyl]-2-methoxybenzonitrile?
The IUPAC name of 5-[[(2-chloro-3-pyridinyl)amino]methyl]-2-methoxybenzonitrile (CID 65340847) is 5-[[(2-chloro-3-pyridinyl)amino]methyl]-2-methoxybenzonitrile.
What is the SMILES notation for 5-[[(2-chloro-3-pyridinyl)amino]methyl]-2-methoxybenzonitrile?
The canonical SMILES for 5-[[(2-chloro-3-pyridinyl)amino]methyl]-2-methoxybenzonitrile is COc1ccc(CNc2cccnc2Cl)cc1C#N.
What is the InChIKey of 5-[[(2-chloro-3-pyridinyl)amino]methyl]-2-methoxybenzonitrile?
The InChIKey is SACWQRIKEQMWNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O/c1-19-13-5-4-10(7-11(13)8-16)9-18-12-3-2-6-17-14(12)15/h2-7,18H,9H2,1H3.
What are the key properties of 5-[[(2-chloro-3-pyridinyl)amino]methyl]-2-methoxybenzonitrile?
5-[[(2-chloro-3-pyridinyl)amino]methyl]-2-methoxybenzonitrile 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 5-[[(2-chloro-3-pyridinyl)amino]methyl]-2-methoxybenzonitrile is sourced from PubChem (CID 65340847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).