2-(2-pyrazin-2-ylethylamino)ethanol;1,3,5-trichloro-2-(2,4,6-trichlorophenoxy)benzene

C20H17Cl6N3O2 — CID 88680140

IUPAC2-(2-pyrazin-2-ylethylamino)ethanol;1,3,5-trichloro-2-(2,4,6-trichlorophenoxy)benzene
SMILESClc1cc(Cl)c(Oc2c(Cl)cc(Cl)cc2Cl)c(Cl)c1.OCCNCCc1cnccn1
InChIInChI=1S/C12H4Cl6O.C8H13N3O/c13-5-1-7(15)11(8(16)2-5)19-12-9(17)3-6(14)4-10(12)18;12-6-5-9-2-1-8-7-10-3-4-11-8/h1-4H;3-4,7,9,12H,1-2,5-6H2
InChIKeyWWQKKONAHXDCBB-UHFFFAOYSA-N
MW544.09 g/mol
LogP7.00
Rot. Bonds7

About 2-(2-pyrazin-2-ylethylamino)ethanol;1,3,5-trichloro-2-(2,4,6-trichlorophenoxy)benzene

2-(2-pyrazin-2-ylethylamino)ethanol;1,3,5-trichloro-2-(2,4,6-trichlorophenoxy)benzene (PubChem CID 88680140) has the molecular formula C20H17Cl6N3O2 and a molecular weight of 544.09 g/mol. Its IUPAC name is 2-(2-pyrazin-2-ylethylamino)ethanol;1,3,5-trichloro-2-(2,4,6-trichlorophenoxy)benzene.

Molecular Properties

Compound Name2-(2-pyrazin-2-ylethylamino)ethanol;1,3,5-trichloro-2-(2,4,6-trichlorophenoxy)benzene
PubChem CID88680140
Molecular FormulaC20H17Cl6N3O2
Molecular Weight544.09 g/mol
Exact Mass540.95
IUPAC Name2-(2-pyrazin-2-ylethylamino)ethanol;1,3,5-trichloro-2-(2,4,6-trichlorophenoxy)benzene
SMILESClc1cc(Cl)c(Oc2c(Cl)cc(Cl)cc2Cl)c(Cl)c1.OCCNCCc1cnccn1
InChIInChI=1S/C12H4Cl6O.C8H13N3O/c13-5-1-7(15)11(8(16)2-5)19-12-9(17)3-6(14)4-10(12)18;12-6-5-9-2-1-8-7-10-3-4-11-8/h1-4H;3-4,7,9,12H,1-2,5-6H2
InChIKeyWWQKKONAHXDCBB-UHFFFAOYSA-N
XLogP7.00
TPSA67.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.09
LogP ≤ 57.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-pyrazin-2-ylethylamino)ethanol;1,3,5-trichloro-2-(2,4,6-trichlorophenoxy)benzene?
The IUPAC name of 2-(2-pyrazin-2-ylethylamino)ethanol;1,3,5-trichloro-2-(2,4,6-trichlorophenoxy)benzene (CID 88680140) is 2-(2-pyrazin-2-ylethylamino)ethanol;1,3,5-trichloro-2-(2,4,6-trichlorophenoxy)benzene.
What is the SMILES notation for 2-(2-pyrazin-2-ylethylamino)ethanol;1,3,5-trichloro-2-(2,4,6-trichlorophenoxy)benzene?
The canonical SMILES for 2-(2-pyrazin-2-ylethylamino)ethanol;1,3,5-trichloro-2-(2,4,6-trichlorophenoxy)benzene is Clc1cc(Cl)c(Oc2c(Cl)cc(Cl)cc2Cl)c(Cl)c1.OCCNCCc1cnccn1.
What is the InChIKey of 2-(2-pyrazin-2-ylethylamino)ethanol;1,3,5-trichloro-2-(2,4,6-trichlorophenoxy)benzene?
The InChIKey is WWQKKONAHXDCBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H4Cl6O.C8H13N3O/c13-5-1-7(15)11(8(16)2-5)19-12-9(17)3-6(14)4-10(12)18;12-6-5-9-2-1-8-7-10-3-4-11-8/h1-4H;3-4,7,9,12H,1-2,5-6H2.
What are the key properties of 2-(2-pyrazin-2-ylethylamino)ethanol;1,3,5-trichloro-2-(2,4,6-trichlorophenoxy)benzene?
2-(2-pyrazin-2-ylethylamino)ethanol;1,3,5-trichloro-2-(2,4,6-trichlorophenoxy)benzene has a molecular weight of 544.09 g/mol, XLogP of 7.00, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-pyrazin-2-ylethylamino)ethanol;1,3,5-trichloro-2-(2,4,6-trichlorophenoxy)benzene is sourced from PubChem (CID 88680140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).