2-[2-(2,6-dichloroanilino)phenyl]acetate;tris(hydroxymethyl)-methylazanium

C18H22Cl2N2O5 — CID 15917937

IUPAC2-[2-(2,6-dichloroanilino)phenyl]acetate;tris(hydroxymethyl)-methylazanium
SMILESC[N+](CO)(CO)CO.O=C([O-])Cc1ccccc1Nc1c(Cl)cccc1Cl
InChIInChI=1S/C14H11Cl2NO2.C4H12NO3/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19;1-5(2-6,3-7)4-8/h1-7,17H,8H2,(H,18,19);6-8H,2-4H2,1H3/q;+1/p-1
InChIKeyNJTLAOVYRDBVEY-UHFFFAOYSA-M
MW417.29 g/mol
LogP1.31
Rot. Bonds7

About 2-[2-(2,6-dichloroanilino)phenyl]acetate;tris(hydroxymethyl)-methylazanium

2-[2-(2,6-dichloroanilino)phenyl]acetate;tris(hydroxymethyl)-methylazanium (PubChem CID 15917937) has the molecular formula C18H22Cl2N2O5 and a molecular weight of 417.29 g/mol. Its IUPAC name is 2-[2-(2,6-dichloroanilino)phenyl]acetate;tris(hydroxymethyl)-methylazanium.

Molecular Properties

Compound Name2-[2-(2,6-dichloroanilino)phenyl]acetate;tris(hydroxymethyl)-methylazanium
PubChem CID15917937
Molecular FormulaC18H22Cl2N2O5
Molecular Weight417.29 g/mol
Exact Mass416.09
IUPAC Name2-[2-(2,6-dichloroanilino)phenyl]acetate;tris(hydroxymethyl)-methylazanium
SMILESC[N+](CO)(CO)CO.O=C([O-])Cc1ccccc1Nc1c(Cl)cccc1Cl
InChIInChI=1S/C14H11Cl2NO2.C4H12NO3/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19;1-5(2-6,3-7)4-8/h1-7,17H,8H2,(H,18,19);6-8H,2-4H2,1H3/q;+1/p-1
InChIKeyNJTLAOVYRDBVEY-UHFFFAOYSA-M
XLogP1.31
TPSA112.85 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.29
LogP ≤ 51.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-(2-bromo-6-chloroanilino)phenyl]acetate
CID 71777020
2-[2-(2,6-dichloroanilino)phenyl]acetic acid;hydrate
CID 68653725
potassium 2-[2-(3-chloro-2-methylanilino)phenyl]acetate
CID 163956747
strontium;2-[2-(2,6-dichloroanilino)phenyl]acetic acid;hydride
CID 173032882
sodium 2-[2-(2,6-dichloroanilino)-5-methylphenyl]acetate
CID 23689082
sodium;2-[2-(2,6-dichloroanilino)phenyl]acetate;2-(diethylamino)-N-(2,6-dimethylphenyl)acetamide;hydrochloride
CID 68521742
1-aminoethanol;2-[2-(2,6-dichloroanilino)phenyl]acetic acid;hydrochloride
CID 86623054
2,2-dideuterio-2-[2-(2,6-dichloroanilino)phenyl]acetic acid
CID 10661763
(2-methoxy-2-oxoethyl) 2-[2-(2,6-dichloroanilino)phenyl]acetate
CID 46783545
1,3-dihydroxypropan-2-yl 2-[2-(2,6-dichloroanilino)phenyl]acetate
CID 90057801
sodium 2-[3-(2,6-dichloroanilino)thiophen-2-yl]acetate
CID 23686411
2-[2-(2,6-dichloroanilino)phenyl]acetic acid;morpholine
CID 13042167

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,6-dichloroanilino)phenyl]acetate;tris(hydroxymethyl)-methylazanium?
The IUPAC name of 2-[2-(2,6-dichloroanilino)phenyl]acetate;tris(hydroxymethyl)-methylazanium (CID 15917937) is 2-[2-(2,6-dichloroanilino)phenyl]acetate;tris(hydroxymethyl)-methylazanium.
What is the SMILES notation for 2-[2-(2,6-dichloroanilino)phenyl]acetate;tris(hydroxymethyl)-methylazanium?
The canonical SMILES for 2-[2-(2,6-dichloroanilino)phenyl]acetate;tris(hydroxymethyl)-methylazanium is C[N+](CO)(CO)CO.O=C([O-])Cc1ccccc1Nc1c(Cl)cccc1Cl.
What is the InChIKey of 2-[2-(2,6-dichloroanilino)phenyl]acetate;tris(hydroxymethyl)-methylazanium?
The InChIKey is NJTLAOVYRDBVEY-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H11Cl2NO2.C4H12NO3/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19;1-5(2-6,3-7)4-8/h1-7,17H,8H2,(H,18,19);6-8H,2-4H2,1H3/q;+1/p-1.
What are the key properties of 2-[2-(2,6-dichloroanilino)phenyl]acetate;tris(hydroxymethyl)-methylazanium?
2-[2-(2,6-dichloroanilino)phenyl]acetate;tris(hydroxymethyl)-methylazanium has a molecular weight of 417.29 g/mol, XLogP of 1.31, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,6-dichloroanilino)phenyl]acetate;tris(hydroxymethyl)-methylazanium is sourced from PubChem (CID 15917937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).