[2-(2-chloro-4-hydroxy-6-methylanilino)-2-oxoethyl]-triethylazanium

C15H24ClN2O2+ — CID 168796135

IUPAC[2-(2-chloro-4-hydroxy-6-methylanilino)-2-oxoethyl]-triethylazanium
SMILESCC[N+](CC)(CC)CC(=O)Nc1c(C)cc(O)cc1Cl
InChIInChI=1S/C15H23ClN2O2/c1-5-18(6-2,7-3)10-14(20)17-15-11(4)8-12(19)9-13(15)16/h8-9H,5-7,10H2,1-4H3,(H-,17,19,20)/p+1
InChIKeyCNTQTZSKEDIJHI-UHFFFAOYSA-O
MW299.82 g/mol
LogP3.17
Rot. Bonds6

About [2-(2-chloro-4-hydroxy-6-methylanilino)-2-oxoethyl]-triethylazanium

[2-(2-chloro-4-hydroxy-6-methylanilino)-2-oxoethyl]-triethylazanium (PubChem CID 168796135) has the molecular formula C15H24ClN2O2+ and a molecular weight of 299.82 g/mol. Its IUPAC name is [2-(2-chloro-4-hydroxy-6-methylanilino)-2-oxoethyl]-triethylazanium.

Molecular Properties

Compound Name[2-(2-chloro-4-hydroxy-6-methylanilino)-2-oxoethyl]-triethylazanium
PubChem CID168796135
Molecular FormulaC15H24ClN2O2+
Molecular Weight299.82 g/mol
Exact Mass299.15
IUPAC Name[2-(2-chloro-4-hydroxy-6-methylanilino)-2-oxoethyl]-triethylazanium
SMILESCC[N+](CC)(CC)CC(=O)Nc1c(C)cc(O)cc1Cl
InChIInChI=1S/C15H23ClN2O2/c1-5-18(6-2,7-3)10-14(20)17-15-11(4)8-12(19)9-13(15)16/h8-9H,5-7,10H2,1-4H3,(H-,17,19,20)/p+1
InChIKeyCNTQTZSKEDIJHI-UHFFFAOYSA-O
XLogP3.17
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.82
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[2-(4-acetyloxy-2,6-dimethylanilino)-2-oxoethyl]-triethylazanium
CID 168796151
[2-(2,6-dimethylanilino)-2-oxoethyl]-triethylazanium
CID 3925
[2-(4-chloro-2-ethoxycarbonyl-6-methylanilino)-2-oxoethyl]-triethylazanium
CID 161410080
bis[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium chloride
CID 24832929
2-(ethylamino)-N-(4-hydroxy-2,6-dimethylphenyl)acetamide
CID 67573843
2-chloro-N-(2-chloro-4,6-dimethylphenyl)acetamide
CID 2110931
N-(2-chloro-4,6-dimethylphenyl)-2-(methylamino)acetamide
CID 83537406
2-bromo-N-(2-chloro-4,6-dimethylphenyl)acetamide
CID 81223490
2-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]sulfanylacetic acid
CID 43237551
N-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]butanamide
CID 112998242
[2-(4-chloro-2-ethoxycarbonyl-6-methylanilino)-2-oxoethyl]-diethyl-(2-oxo-2-phenylmethoxyethyl)azanium
CID 170269884
(2S,3S)-2-[[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]amino]-3-methylpentanoic acid
CID 122099900

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-4-hydroxy-6-methylanilino)-2-oxoethyl]-triethylazanium?
The IUPAC name of [2-(2-chloro-4-hydroxy-6-methylanilino)-2-oxoethyl]-triethylazanium (CID 168796135) is [2-(2-chloro-4-hydroxy-6-methylanilino)-2-oxoethyl]-triethylazanium.
What is the SMILES notation for [2-(2-chloro-4-hydroxy-6-methylanilino)-2-oxoethyl]-triethylazanium?
The canonical SMILES for [2-(2-chloro-4-hydroxy-6-methylanilino)-2-oxoethyl]-triethylazanium is CC[N+](CC)(CC)CC(=O)Nc1c(C)cc(O)cc1Cl.
What is the InChIKey of [2-(2-chloro-4-hydroxy-6-methylanilino)-2-oxoethyl]-triethylazanium?
The InChIKey is CNTQTZSKEDIJHI-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H23ClN2O2/c1-5-18(6-2,7-3)10-14(20)17-15-11(4)8-12(19)9-13(15)16/h8-9H,5-7,10H2,1-4H3,(H-,17,19,20)/p+1.
What are the key properties of [2-(2-chloro-4-hydroxy-6-methylanilino)-2-oxoethyl]-triethylazanium?
[2-(2-chloro-4-hydroxy-6-methylanilino)-2-oxoethyl]-triethylazanium has a molecular weight of 299.82 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-4-hydroxy-6-methylanilino)-2-oxoethyl]-triethylazanium is sourced from PubChem (CID 168796135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).