ethyl-dimethyl-[2-(2-methyl-5-propan-2-ylphenoxy)-2-oxoethyl]azanium

C16H26NO2+ — CID 163265203

IUPACethyl-dimethyl-[2-(2-methyl-5-propan-2-ylphenoxy)-2-oxoethyl]azanium
SMILESCC[N+](C)(C)CC(=O)Oc1cc(C(C)C)ccc1C
InChIInChI=1S/C16H26NO2/c1-7-17(5,6)11-16(18)19-15-10-14(12(2)3)9-8-13(15)4/h8-10,12H,7,11H2,1-6H3/q+1
InChIKeyJQUQNCGEYCRGCI-UHFFFAOYSA-N
MW264.39 g/mol
LogP3.12
Rot. Bonds5

About ethyl-dimethyl-[2-(2-methyl-5-propan-2-ylphenoxy)-2-oxoethyl]azanium

ethyl-dimethyl-[2-(2-methyl-5-propan-2-ylphenoxy)-2-oxoethyl]azanium (PubChem CID 163265203) has the molecular formula C16H26NO2+ and a molecular weight of 264.39 g/mol. Its IUPAC name is ethyl-dimethyl-[2-(2-methyl-5-propan-2-ylphenoxy)-2-oxoethyl]azanium.

Molecular Properties

Compound Nameethyl-dimethyl-[2-(2-methyl-5-propan-2-ylphenoxy)-2-oxoethyl]azanium
PubChem CID163265203
Molecular FormulaC16H26NO2+
Molecular Weight264.39 g/mol
Exact Mass264.20
IUPAC Nameethyl-dimethyl-[2-(2-methyl-5-propan-2-ylphenoxy)-2-oxoethyl]azanium
SMILESCC[N+](C)(C)CC(=O)Oc1cc(C(C)C)ccc1C
InChIInChI=1S/C16H26NO2/c1-7-17(5,6)11-16(18)19-15-10-14(12(2)3)9-8-13(15)4/h8-10,12H,7,11H2,1-6H3/q+1
InChIKeyJQUQNCGEYCRGCI-UHFFFAOYSA-N
XLogP3.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

10-[dimethyl-[2-(2-methyl-5-propan-2-ylphenoxy)-2-oxoethyl]azaniumyl]decyl-dimethyl-[2-(5-methyl-2-propan-2-ylphenoxy)-2-oxoethyl]azanium
CID 153280952
(2-methyl-5-propan-2-ylphenyl) 2-aminoacetate;hydrochloride
CID 140833472
(2-methyl-5-propan-2-ylphenyl) hydrogen carbonate
CID 165362768
2-butan-2-yloxy-1-methyl-4-propan-2-ylbenzene
CID 81005711
[10-(dimethylamino)-12-(2-methyl-5-propan-2-ylphenoxy)-12-oxododecyl]-dimethyl-[2-(5-methyl-2-propan-2-ylphenoxy)-2-oxoethyl]azanium
CID 159647899
[2-(2-methyl-5-propan-2-ylphenoxy)-2-oxoethyl] 3,5-dihydroxybenzoate
CID 177377379
(2-methyl-5-propan-2-ylphenyl) (3R)-3,4-diphenylbutanoate
CID 141338319
(2-methyl-5-propan-2-ylphenyl) 3-(3,4,5-trimethoxyphenyl)propanoate
CID 68873086
(2-methyl-5-propan-2-ylphenyl) 4-chlorobenzoate
CID 836524
N-methyl-2-(2-methyl-5-propan-2-ylphenoxy)propanamide
CID 47115044
1-methyl-4-propan-2-yl-2-propoxybenzene
CID 78907679
N-[2-(ethylamino)ethyl]-2-(2-methyl-5-propan-2-ylphenoxy)propanamide;hydrochloride
CID 119508717

Frequently Asked Questions

What is the IUPAC name of ethyl-dimethyl-[2-(2-methyl-5-propan-2-ylphenoxy)-2-oxoethyl]azanium?
The IUPAC name of ethyl-dimethyl-[2-(2-methyl-5-propan-2-ylphenoxy)-2-oxoethyl]azanium (CID 163265203) is ethyl-dimethyl-[2-(2-methyl-5-propan-2-ylphenoxy)-2-oxoethyl]azanium.
What is the SMILES notation for ethyl-dimethyl-[2-(2-methyl-5-propan-2-ylphenoxy)-2-oxoethyl]azanium?
The canonical SMILES for ethyl-dimethyl-[2-(2-methyl-5-propan-2-ylphenoxy)-2-oxoethyl]azanium is CC[N+](C)(C)CC(=O)Oc1cc(C(C)C)ccc1C.
What is the InChIKey of ethyl-dimethyl-[2-(2-methyl-5-propan-2-ylphenoxy)-2-oxoethyl]azanium?
The InChIKey is JQUQNCGEYCRGCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26NO2/c1-7-17(5,6)11-16(18)19-15-10-14(12(2)3)9-8-13(15)4/h8-10,12H,7,11H2,1-6H3/q+1.
What are the key properties of ethyl-dimethyl-[2-(2-methyl-5-propan-2-ylphenoxy)-2-oxoethyl]azanium?
ethyl-dimethyl-[2-(2-methyl-5-propan-2-ylphenoxy)-2-oxoethyl]azanium has a molecular weight of 264.39 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-dimethyl-[2-(2-methyl-5-propan-2-ylphenoxy)-2-oxoethyl]azanium is sourced from PubChem (CID 163265203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).