N,N-diethylethanamine;2-(2,4,5-trichlorophenoxy)acetic acid

C14H20Cl3NO3 — CID 16182

IUPACN,N-diethylethanamine;2-(2,4,5-trichlorophenoxy)acetic acid
SMILESCCN(CC)CC.O=C(O)COc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C8H5Cl3O3.C6H15N/c9-4-1-6(11)7(2-5(4)10)14-3-8(12)13;1-4-7(5-2)6-3/h1-2H,3H2,(H,12,13);4-6H2,1-3H3
InChIKeyQZKXBNCXPQMZLF-UHFFFAOYSA-N
MW356.68 g/mol
LogP4.46
Rot. Bonds6

About N,N-diethylethanamine;2-(2,4,5-trichlorophenoxy)acetic acid

N,N-diethylethanamine;2-(2,4,5-trichlorophenoxy)acetic acid (PubChem CID 16182) has the molecular formula C14H20Cl3NO3 and a molecular weight of 356.68 g/mol. Its IUPAC name is N,N-diethylethanamine;2-(2,4,5-trichlorophenoxy)acetic acid.

Molecular Properties

Compound NameN,N-diethylethanamine;2-(2,4,5-trichlorophenoxy)acetic acid
PubChem CID16182
Molecular FormulaC14H20Cl3NO3
Molecular Weight356.68 g/mol
Exact Mass355.05
IUPAC NameN,N-diethylethanamine;2-(2,4,5-trichlorophenoxy)acetic acid
SMILESCCN(CC)CC.O=C(O)COc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C8H5Cl3O3.C6H15N/c9-4-1-6(11)7(2-5(4)10)14-3-8(12)13;1-4-7(5-2)6-3/h1-2H,3H2,(H,12,13);4-6H2,1-3H3
InChIKeyQZKXBNCXPQMZLF-UHFFFAOYSA-N
XLogP4.46
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.68
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-diethylethanamine;2-(2,4,5-trichlorophenoxy)acetic acid?
The IUPAC name of N,N-diethylethanamine;2-(2,4,5-trichlorophenoxy)acetic acid (CID 16182) is N,N-diethylethanamine;2-(2,4,5-trichlorophenoxy)acetic acid.
What is the SMILES notation for N,N-diethylethanamine;2-(2,4,5-trichlorophenoxy)acetic acid?
The canonical SMILES for N,N-diethylethanamine;2-(2,4,5-trichlorophenoxy)acetic acid is CCN(CC)CC.O=C(O)COc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of N,N-diethylethanamine;2-(2,4,5-trichlorophenoxy)acetic acid?
The InChIKey is QZKXBNCXPQMZLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Cl3O3.C6H15N/c9-4-1-6(11)7(2-5(4)10)14-3-8(12)13;1-4-7(5-2)6-3/h1-2H,3H2,(H,12,13);4-6H2,1-3H3.
What are the key properties of N,N-diethylethanamine;2-(2,4,5-trichlorophenoxy)acetic acid?
N,N-diethylethanamine;2-(2,4,5-trichlorophenoxy)acetic acid has a molecular weight of 356.68 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethylethanamine;2-(2,4,5-trichlorophenoxy)acetic acid is sourced from PubChem (CID 16182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).