2-[2-(2,6-dichlorophenoxy)ethylamino]-2-ethylbutanoic acid

C14H19Cl2NO3 — CID 79810253

IUPAC2-[2-(2,6-dichlorophenoxy)ethylamino]-2-ethylbutanoic acid
SMILESCCC(CC)(NCCOc1c(Cl)cccc1Cl)C(=O)O
InChIInChI=1S/C14H19Cl2NO3/c1-3-14(4-2,13(18)19)17-8-9-20-12-10(15)6-5-7-11(12)16/h5-7,17H,3-4,8-9H2,1-2H3,(H,18,19)
InChIKeyFNFNLMWLOYCAQI-UHFFFAOYSA-N
MW320.22 g/mol
LogP3.61
Rot. Bonds8

About 2-[2-(2,6-dichlorophenoxy)ethylamino]-2-ethylbutanoic acid

2-[2-(2,6-dichlorophenoxy)ethylamino]-2-ethylbutanoic acid (PubChem CID 79810253) has the molecular formula C14H19Cl2NO3 and a molecular weight of 320.22 g/mol. Its IUPAC name is 2-[2-(2,6-dichlorophenoxy)ethylamino]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[2-(2,6-dichlorophenoxy)ethylamino]-2-ethylbutanoic acid
PubChem CID79810253
Molecular FormulaC14H19Cl2NO3
Molecular Weight320.22 g/mol
Exact Mass319.07
IUPAC Name2-[2-(2,6-dichlorophenoxy)ethylamino]-2-ethylbutanoic acid
SMILESCCC(CC)(NCCOc1c(Cl)cccc1Cl)C(=O)O
InChIInChI=1S/C14H19Cl2NO3/c1-3-14(4-2,13(18)19)17-8-9-20-12-10(15)6-5-7-11(12)16/h5-7,17H,3-4,8-9H2,1-2H3,(H,18,19)
InChIKeyFNFNLMWLOYCAQI-UHFFFAOYSA-N
XLogP3.61
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.22
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-2-(2-phenoxyethylamino)butanoic acid
CID 78974687
2-(2,6-dichlorophenoxy)ethylhydrazine
CID 3798878
N-[2-(2,6-dichlorophenoxy)ethyl]-2-ethoxyethanamine
CID 62599266
3-(2,6-dichlorophenoxy)-N-ethylpropan-1-amine
CID 60800210
N-[2-(2,6-dichlorophenoxy)ethyl]-2,2,2-trifluoroethanamine
CID 60690736
2-(2,6-dichlorophenyl)sulfanyl-2-ethylpropanedioic acid
CID 151968365
tert-butyl N-[2-(2-chloro-6-methylphenoxy)ethyl]carbamate
CID 146282130
methyl 2-[2-(2,6-dichlorophenoxy)ethylamino]-4-methylpentanoate
CID 60691809
2-ethyl-2-[(2-hydroxy-2-phenylpropyl)amino]butanoic acid
CID 79809198
3-chloro-2-heptoxybenzoic acid
CID 112611877
N-[2-(2,6-dibromophenoxy)ethyl]-2-methylbutan-2-amine
CID 62598982
N-[2-[2-(2-chloro-6-methylphenoxy)ethoxy]ethyl]butan-1-amine;oxalic acid
CID 2869886

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,6-dichlorophenoxy)ethylamino]-2-ethylbutanoic acid?
The IUPAC name of 2-[2-(2,6-dichlorophenoxy)ethylamino]-2-ethylbutanoic acid (CID 79810253) is 2-[2-(2,6-dichlorophenoxy)ethylamino]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[2-(2,6-dichlorophenoxy)ethylamino]-2-ethylbutanoic acid?
The canonical SMILES for 2-[2-(2,6-dichlorophenoxy)ethylamino]-2-ethylbutanoic acid is CCC(CC)(NCCOc1c(Cl)cccc1Cl)C(=O)O.
What is the InChIKey of 2-[2-(2,6-dichlorophenoxy)ethylamino]-2-ethylbutanoic acid?
The InChIKey is FNFNLMWLOYCAQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Cl2NO3/c1-3-14(4-2,13(18)19)17-8-9-20-12-10(15)6-5-7-11(12)16/h5-7,17H,3-4,8-9H2,1-2H3,(H,18,19).
What are the key properties of 2-[2-(2,6-dichlorophenoxy)ethylamino]-2-ethylbutanoic acid?
2-[2-(2,6-dichlorophenoxy)ethylamino]-2-ethylbutanoic acid has a molecular weight of 320.22 g/mol, XLogP of 3.61, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,6-dichlorophenoxy)ethylamino]-2-ethylbutanoic acid is sourced from PubChem (CID 79810253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).