2-(pyridin-3-ylmethylamino)ethanol;2,3,5-trichloro-6-[(3,5,6-trichloro-2-pyridinyl)oxy]pyridine

C18H14Cl6N4O2 — CID 88695715

IUPAC2-(pyridin-3-ylmethylamino)ethanol;2,3,5-trichloro-6-[(3,5,6-trichloro-2-pyridinyl)oxy]pyridine
SMILESClc1cc(Cl)c(Oc2nc(Cl)c(Cl)cc2Cl)nc1Cl.OCCNCc1cccnc1
InChIInChI=1S/C10H2Cl6N2O.C8H12N2O/c11-3-1-5(13)9(17-7(3)15)19-10-6(14)2-4(12)8(16)18-10;11-5-4-10-7-8-2-1-3-9-6-8/h1-2H;1-3,6,10-11H,4-5,7H2
InChIKeyKMHZYMSIXCNHKK-UHFFFAOYSA-N
MW531.05 g/mol
LogP6.35
Rot. Bonds6

About 2-(pyridin-3-ylmethylamino)ethanol;2,3,5-trichloro-6-[(3,5,6-trichloro-2-pyridinyl)oxy]pyridine

2-(pyridin-3-ylmethylamino)ethanol;2,3,5-trichloro-6-[(3,5,6-trichloro-2-pyridinyl)oxy]pyridine (PubChem CID 88695715) has the molecular formula C18H14Cl6N4O2 and a molecular weight of 531.05 g/mol. Its IUPAC name is 2-(pyridin-3-ylmethylamino)ethanol;2,3,5-trichloro-6-[(3,5,6-trichloro-2-pyridinyl)oxy]pyridine.

Molecular Properties

Compound Name2-(pyridin-3-ylmethylamino)ethanol;2,3,5-trichloro-6-[(3,5,6-trichloro-2-pyridinyl)oxy]pyridine
PubChem CID88695715
Molecular FormulaC18H14Cl6N4O2
Molecular Weight531.05 g/mol
Exact Mass527.92
IUPAC Name2-(pyridin-3-ylmethylamino)ethanol;2,3,5-trichloro-6-[(3,5,6-trichloro-2-pyridinyl)oxy]pyridine
SMILESClc1cc(Cl)c(Oc2nc(Cl)c(Cl)cc2Cl)nc1Cl.OCCNCc1cccnc1
InChIInChI=1S/C10H2Cl6N2O.C8H12N2O/c11-3-1-5(13)9(17-7(3)15)19-10-6(14)2-4(12)8(16)18-10;11-5-4-10-7-8-2-1-3-9-6-8/h1-2H;1-3,6,10-11H,4-5,7H2
InChIKeyKMHZYMSIXCNHKK-UHFFFAOYSA-N
XLogP6.35
TPSA80.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.05
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(pyridin-3-ylmethylamino)ethanol;2,3,5-trichloro-6-[(3,5,6-trichloro-2-pyridinyl)oxy]pyridine?
The IUPAC name of 2-(pyridin-3-ylmethylamino)ethanol;2,3,5-trichloro-6-[(3,5,6-trichloro-2-pyridinyl)oxy]pyridine (CID 88695715) is 2-(pyridin-3-ylmethylamino)ethanol;2,3,5-trichloro-6-[(3,5,6-trichloro-2-pyridinyl)oxy]pyridine.
What is the SMILES notation for 2-(pyridin-3-ylmethylamino)ethanol;2,3,5-trichloro-6-[(3,5,6-trichloro-2-pyridinyl)oxy]pyridine?
The canonical SMILES for 2-(pyridin-3-ylmethylamino)ethanol;2,3,5-trichloro-6-[(3,5,6-trichloro-2-pyridinyl)oxy]pyridine is Clc1cc(Cl)c(Oc2nc(Cl)c(Cl)cc2Cl)nc1Cl.OCCNCc1cccnc1.
What is the InChIKey of 2-(pyridin-3-ylmethylamino)ethanol;2,3,5-trichloro-6-[(3,5,6-trichloro-2-pyridinyl)oxy]pyridine?
The InChIKey is KMHZYMSIXCNHKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H2Cl6N2O.C8H12N2O/c11-3-1-5(13)9(17-7(3)15)19-10-6(14)2-4(12)8(16)18-10;11-5-4-10-7-8-2-1-3-9-6-8/h1-2H;1-3,6,10-11H,4-5,7H2.
What are the key properties of 2-(pyridin-3-ylmethylamino)ethanol;2,3,5-trichloro-6-[(3,5,6-trichloro-2-pyridinyl)oxy]pyridine?
2-(pyridin-3-ylmethylamino)ethanol;2,3,5-trichloro-6-[(3,5,6-trichloro-2-pyridinyl)oxy]pyridine has a molecular weight of 531.05 g/mol, XLogP of 6.35, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyridin-3-ylmethylamino)ethanol;2,3,5-trichloro-6-[(3,5,6-trichloro-2-pyridinyl)oxy]pyridine is sourced from PubChem (CID 88695715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).