2-[bis(2-hydroxyethyl)amino]ethanol;2-(2,4,5-trichlorophenoxy)acetic acid

C14H20Cl3NO6 — CID 19663

IUPAC2-[bis(2-hydroxyethyl)amino]ethanol;2-(2,4,5-trichlorophenoxy)acetic acid
SMILESO=C(O)COc1cc(Cl)c(Cl)cc1Cl.OCCN(CCO)CCO
InChIInChI=1S/C8H5Cl3O3.C6H15NO3/c9-4-1-6(11)7(2-5(4)10)14-3-8(12)13;8-4-1-7(2-5-9)3-6-10/h1-2H,3H2,(H,12,13);8-10H,1-6H2
InChIKeyVTZDSNBPOOWJST-UHFFFAOYSA-N
MW404.67 g/mol
LogP1.38
Rot. Bonds9

About 2-[bis(2-hydroxyethyl)amino]ethanol;2-(2,4,5-trichlorophenoxy)acetic acid

2-[bis(2-hydroxyethyl)amino]ethanol;2-(2,4,5-trichlorophenoxy)acetic acid (PubChem CID 19663) has the molecular formula C14H20Cl3NO6 and a molecular weight of 404.67 g/mol. Its IUPAC name is 2-[bis(2-hydroxyethyl)amino]ethanol;2-(2,4,5-trichlorophenoxy)acetic acid.

Molecular Properties

Compound Name2-[bis(2-hydroxyethyl)amino]ethanol;2-(2,4,5-trichlorophenoxy)acetic acid
PubChem CID19663
Molecular FormulaC14H20Cl3NO6
Molecular Weight404.67 g/mol
Exact Mass403.04
IUPAC Name2-[bis(2-hydroxyethyl)amino]ethanol;2-(2,4,5-trichlorophenoxy)acetic acid
SMILESO=C(O)COc1cc(Cl)c(Cl)cc1Cl.OCCN(CCO)CCO
InChIInChI=1S/C8H5Cl3O3.C6H15NO3/c9-4-1-6(11)7(2-5(4)10)14-3-8(12)13;8-4-1-7(2-5-9)3-6-10/h1-2H,3H2,(H,12,13);8-10H,1-6H2
InChIKeyVTZDSNBPOOWJST-UHFFFAOYSA-N
XLogP1.38
TPSA110.46 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.67
LogP ≤ 51.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

Trichlorophenoxyacetic acid
CID 1480
Fenoprop
CID 7158
2,4,5-T-isobutyl
CID 21058
2,4,5-T Butoxyethyl ester
CID 17349
2,4,5-Trichlorophenoxyacetic acid butyl ester
CID 7161
2,4-D-diolamine
CID 16825
2,4-D-tris(2-hydroxypropyl)ammonium
CID 62724
(2,4,5-Trichlorophenoxy)acetate
CID 5257909
Methyl 2,4,5-trichlorophenoxyacetate
CID 1482
2,4,5-T-isopropyl
CID 7160
2,4,5-T-Triethylammonium
CID 16182
Fenoprop-methyl
CID 92213

Frequently Asked Questions

What is the IUPAC name of 2-[bis(2-hydroxyethyl)amino]ethanol;2-(2,4,5-trichlorophenoxy)acetic acid?
The IUPAC name of 2-[bis(2-hydroxyethyl)amino]ethanol;2-(2,4,5-trichlorophenoxy)acetic acid (CID 19663) is 2-[bis(2-hydroxyethyl)amino]ethanol;2-(2,4,5-trichlorophenoxy)acetic acid.
What is the SMILES notation for 2-[bis(2-hydroxyethyl)amino]ethanol;2-(2,4,5-trichlorophenoxy)acetic acid?
The canonical SMILES for 2-[bis(2-hydroxyethyl)amino]ethanol;2-(2,4,5-trichlorophenoxy)acetic acid is O=C(O)COc1cc(Cl)c(Cl)cc1Cl.OCCN(CCO)CCO.
What is the InChIKey of 2-[bis(2-hydroxyethyl)amino]ethanol;2-(2,4,5-trichlorophenoxy)acetic acid?
The InChIKey is VTZDSNBPOOWJST-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Cl3O3.C6H15NO3/c9-4-1-6(11)7(2-5(4)10)14-3-8(12)13;8-4-1-7(2-5-9)3-6-10/h1-2H,3H2,(H,12,13);8-10H,1-6H2.
What are the key properties of 2-[bis(2-hydroxyethyl)amino]ethanol;2-(2,4,5-trichlorophenoxy)acetic acid?
2-[bis(2-hydroxyethyl)amino]ethanol;2-(2,4,5-trichlorophenoxy)acetic acid has a molecular weight of 404.67 g/mol, XLogP of 1.38, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2-hydroxyethyl)amino]ethanol;2-(2,4,5-trichlorophenoxy)acetic acid is sourced from PubChem (CID 19663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).