2-[2-chloro-6-ethoxy-4-(ethylaminomethyl)phenoxy]acetic acid

C13H18ClNO4 — CID 102535900

IUPAC2-[2-chloro-6-ethoxy-4-(ethylaminomethyl)phenoxy]acetic acid
SMILESCCNCc1cc(Cl)c(OCC(=O)O)c(OCC)c1
InChIInChI=1S/C13H18ClNO4/c1-3-15-7-9-5-10(14)13(19-8-12(16)17)11(6-9)18-4-2/h5-6,15H,3-4,7-8H2,1-2H3,(H,16,17)
InChIKeyMLKWBLCTSQTIFC-UHFFFAOYSA-N
MW287.74 g/mol
LogP2.31
Rot. Bonds8

About 2-[2-chloro-6-ethoxy-4-(ethylaminomethyl)phenoxy]acetic acid

2-[2-chloro-6-ethoxy-4-(ethylaminomethyl)phenoxy]acetic acid (PubChem CID 102535900) has the molecular formula C13H18ClNO4 and a molecular weight of 287.74 g/mol. Its IUPAC name is 2-[2-chloro-6-ethoxy-4-(ethylaminomethyl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-chloro-6-ethoxy-4-(ethylaminomethyl)phenoxy]acetic acid
PubChem CID102535900
Molecular FormulaC13H18ClNO4
Molecular Weight287.74 g/mol
Exact Mass287.09
IUPAC Name2-[2-chloro-6-ethoxy-4-(ethylaminomethyl)phenoxy]acetic acid
SMILESCCNCc1cc(Cl)c(OCC(=O)O)c(OCC)c1
InChIInChI=1S/C13H18ClNO4/c1-3-15-7-9-5-10(14)13(19-8-12(16)17)11(6-9)18-4-2/h5-6,15H,3-4,7-8H2,1-2H3,(H,16,17)
InChIKeyMLKWBLCTSQTIFC-UHFFFAOYSA-N
XLogP2.31
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.74
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[3-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]acetic acid
CID 66528811
ethyl 2-[2-chloro-4-(ethylaminomethyl)-6-methoxyphenoxy]acetate
CID 60879110
2-[2-chloro-4-(ethylaminomethyl)-6-methoxyphenoxy]-N,N-dimethylacetamide
CID 43276554
N'-[(3-chloro-4,5-diethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine
CID 17215598
2-[2-chloro-6-ethoxy-4-[[3-(methylamino)propylamino]methyl]phenoxy]acetamide
CID 4720831
N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]ethanamine
CID 4716543
2-[2-chloro-6-ethoxy-4-[[(4-fluorophenyl)methylamino]methyl]phenoxy]acetamide;hydrochloride
CID 17293050
2-[2-chloro-4-[[2-(diethylamino)ethylamino]methyl]-6-ethoxyphenoxy]acetamide;dihydrochloride
CID 17295349
N-tert-butyl-2-[4-(butylaminomethyl)-2-chloro-6-ethoxyphenoxy]acetamide;hydrochloride
CID 2951353
2-[2-chloro-4-[(cyclopropylamino)methyl]-6-ethoxyphenoxy]acetamide
CID 4720829
2-[2-chloro-6-ethoxy-4-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]acetamide
CID 964295
2-[2-chloro-6-ethoxy-4-[(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]acetic acid
CID 4038892

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-6-ethoxy-4-(ethylaminomethyl)phenoxy]acetic acid?
The IUPAC name of 2-[2-chloro-6-ethoxy-4-(ethylaminomethyl)phenoxy]acetic acid (CID 102535900) is 2-[2-chloro-6-ethoxy-4-(ethylaminomethyl)phenoxy]acetic acid.
What is the SMILES notation for 2-[2-chloro-6-ethoxy-4-(ethylaminomethyl)phenoxy]acetic acid?
The canonical SMILES for 2-[2-chloro-6-ethoxy-4-(ethylaminomethyl)phenoxy]acetic acid is CCNCc1cc(Cl)c(OCC(=O)O)c(OCC)c1.
What is the InChIKey of 2-[2-chloro-6-ethoxy-4-(ethylaminomethyl)phenoxy]acetic acid?
The InChIKey is MLKWBLCTSQTIFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO4/c1-3-15-7-9-5-10(14)13(19-8-12(16)17)11(6-9)18-4-2/h5-6,15H,3-4,7-8H2,1-2H3,(H,16,17).
What are the key properties of 2-[2-chloro-6-ethoxy-4-(ethylaminomethyl)phenoxy]acetic acid?
2-[2-chloro-6-ethoxy-4-(ethylaminomethyl)phenoxy]acetic acid has a molecular weight of 287.74 g/mol, XLogP of 2.31, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-6-ethoxy-4-(ethylaminomethyl)phenoxy]acetic acid is sourced from PubChem (CID 102535900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).