2-chloro-5-(chloromethyl)pyridine;(E)-N-[(6-chloro-3-pyridinyl)methoxy]-1-phenylethanimine

C20H18Cl3N3O — CID 172923151

IUPAC2-chloro-5-(chloromethyl)pyridine;(E)-N-[(6-chloro-3-pyridinyl)methoxy]-1-phenylethanimine
SMILESC/C(=N\OCc1ccc(Cl)nc1)c1ccccc1.ClCc1ccc(Cl)nc1
InChIInChI=1S/C14H13ClN2O.C6H5Cl2N/c1-11(13-5-3-2-4-6-13)17-18-10-12-7-8-14(15)16-9-12;7-3-5-1-2-6(8)9-4-5/h2-9H,10H2,1H3;1-2,4H,3H2/b17-11+;
InChIKeyVQVAUSXYAAQEIY-SJDTYFKWSA-N
MW422.74 g/mol
LogP6.15
Rot. Bonds5

About 2-chloro-5-(chloromethyl)pyridine;(E)-N-[(6-chloro-3-pyridinyl)methoxy]-1-phenylethanimine

2-chloro-5-(chloromethyl)pyridine;(E)-N-[(6-chloro-3-pyridinyl)methoxy]-1-phenylethanimine (PubChem CID 172923151) has the molecular formula C20H18Cl3N3O and a molecular weight of 422.74 g/mol. Its IUPAC name is 2-chloro-5-(chloromethyl)pyridine;(E)-N-[(6-chloro-3-pyridinyl)methoxy]-1-phenylethanimine.

Molecular Properties

Compound Name2-chloro-5-(chloromethyl)pyridine;(E)-N-[(6-chloro-3-pyridinyl)methoxy]-1-phenylethanimine
PubChem CID172923151
Molecular FormulaC20H18Cl3N3O
Molecular Weight422.74 g/mol
Exact Mass421.05
IUPAC Name2-chloro-5-(chloromethyl)pyridine;(E)-N-[(6-chloro-3-pyridinyl)methoxy]-1-phenylethanimine
SMILESC/C(=N\OCc1ccc(Cl)nc1)c1ccccc1.ClCc1ccc(Cl)nc1
InChIInChI=1S/C14H13ClN2O.C6H5Cl2N/c1-11(13-5-3-2-4-6-13)17-18-10-12-7-8-14(15)16-9-12;7-3-5-1-2-6(8)9-4-5/h2-9H,10H2,1H3;1-2,4H,3H2/b17-11+;
InChIKeyVQVAUSXYAAQEIY-SJDTYFKWSA-N
XLogP6.15
TPSA47.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.74
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-5-(chloromethyl)pyridine;pyridine
CID 90098666
(E)-1-(4-bromophenyl)-N-phenylmethoxyethanimine
CID 71724198
(E)-N-[(6-chloro-3-pyridinyl)methoxy]butan-2-imine;(E)-N-[(6-pyrazol-1-yl-3-pyridinyl)methoxy]butan-2-imine
CID 172984452
1-(4-ethoxyphenyl)-N-phenylmethoxyethanimine
CID 141463783
(E)-N-[(4-chlorophenyl)methoxy]-1-pyrimidin-5-ylethanimine
CID 142638631
potassium;2-amino-N-[(6-chloro-3-pyridinyl)methoxy]-2-oxoethanimidoyl cyanide;(2-amino-1-cyano-2-oxoethylidene)azanide;2-chloro-5-(chloromethyl)pyridine;hydroxide
CID 163512706
2-chloro-5-(methoxymethyl)pyridine
CID 19010921
methyl 4-[[(E)-1-(4-phenacyloxyphenyl)ethylideneamino]oxymethyl]benzoate
CID 86292404
(E)-N-(2,2-dimethylpropoxy)-1-phenylethanimine
CID 88980385
2-chloro-5-(pyridin-2-yloxymethyl)pyridine
CID 131560661
(E)-N-(benzimidazol-1-ylmethoxy)-1-phenylethanimine
CID 134837167
(6-chloro-3-pyridinyl)methyl 2,6-dichloropyridine-4-carboxylate
CID 11449945

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(chloromethyl)pyridine;(E)-N-[(6-chloro-3-pyridinyl)methoxy]-1-phenylethanimine?
The IUPAC name of 2-chloro-5-(chloromethyl)pyridine;(E)-N-[(6-chloro-3-pyridinyl)methoxy]-1-phenylethanimine (CID 172923151) is 2-chloro-5-(chloromethyl)pyridine;(E)-N-[(6-chloro-3-pyridinyl)methoxy]-1-phenylethanimine.
What is the SMILES notation for 2-chloro-5-(chloromethyl)pyridine;(E)-N-[(6-chloro-3-pyridinyl)methoxy]-1-phenylethanimine?
The canonical SMILES for 2-chloro-5-(chloromethyl)pyridine;(E)-N-[(6-chloro-3-pyridinyl)methoxy]-1-phenylethanimine is C/C(=N\OCc1ccc(Cl)nc1)c1ccccc1.ClCc1ccc(Cl)nc1.
What is the InChIKey of 2-chloro-5-(chloromethyl)pyridine;(E)-N-[(6-chloro-3-pyridinyl)methoxy]-1-phenylethanimine?
The InChIKey is VQVAUSXYAAQEIY-SJDTYFKWSA-N. The full InChI is InChI=1S/C14H13ClN2O.C6H5Cl2N/c1-11(13-5-3-2-4-6-13)17-18-10-12-7-8-14(15)16-9-12;7-3-5-1-2-6(8)9-4-5/h2-9H,10H2,1H3;1-2,4H,3H2/b17-11+;.
What are the key properties of 2-chloro-5-(chloromethyl)pyridine;(E)-N-[(6-chloro-3-pyridinyl)methoxy]-1-phenylethanimine?
2-chloro-5-(chloromethyl)pyridine;(E)-N-[(6-chloro-3-pyridinyl)methoxy]-1-phenylethanimine has a molecular weight of 422.74 g/mol, XLogP of 6.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(chloromethyl)pyridine;(E)-N-[(6-chloro-3-pyridinyl)methoxy]-1-phenylethanimine is sourced from PubChem (CID 172923151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).