diethyl-[1-oxo-1-(2,4,6-trimethylphenoxy)propan-2-yl]azanium chloride

C16H26ClNO2 — CID 16580

IUPACdiethyl-[1-oxo-1-(2,4,6-trimethylphenoxy)propan-2-yl]azanium chloride
SMILESCC[NH+](CC)C(C)C(=O)Oc1c(C)cc(C)cc1C.[Cl-]
InChIInChI=1S/C16H25NO2.ClH/c1-7-17(8-2)14(6)16(18)19-15-12(4)9-11(3)10-13(15)5;/h9-10,14H,7-8H2,1-6H3;1H
InChIKeyXEDFZSFSQQMFPZ-UHFFFAOYSA-N
MW299.84 g/mol
LogP-1.17
Rot. Bonds5

About diethyl-[1-oxo-1-(2,4,6-trimethylphenoxy)propan-2-yl]azanium chloride

diethyl-[1-oxo-1-(2,4,6-trimethylphenoxy)propan-2-yl]azanium chloride (PubChem CID 16580) has the molecular formula C16H26ClNO2 and a molecular weight of 299.84 g/mol. Its IUPAC name is diethyl-[1-oxo-1-(2,4,6-trimethylphenoxy)propan-2-yl]azanium chloride.

Molecular Properties

Compound Namediethyl-[1-oxo-1-(2,4,6-trimethylphenoxy)propan-2-yl]azanium chloride
PubChem CID16580
Molecular FormulaC16H26ClNO2
Molecular Weight299.84 g/mol
Exact Mass299.17
IUPAC Namediethyl-[1-oxo-1-(2,4,6-trimethylphenoxy)propan-2-yl]azanium chloride
SMILESCC[NH+](CC)C(C)C(=O)Oc1c(C)cc(C)cc1C.[Cl-]
InChIInChI=1S/C16H25NO2.ClH/c1-7-17(8-2)14(6)16(18)19-15-12(4)9-11(3)10-13(15)5;/h9-10,14H,7-8H2,1-6H3;1H
InChIKeyXEDFZSFSQQMFPZ-UHFFFAOYSA-N
XLogP-1.17
TPSA30.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.84
LogP ≤ 5-1.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2,4,6-trimethylphenyl) 2-aminopropanoate
CID 77308441
(2,4,6-trimethylphenyl) (2S)-2-aminopropanoate
CID 67529614
(2,4,6-trimethylphenyl) 2-amino-3-methylbutanoate
CID 82116665
(2,4,6-trimethylphenyl) 2-cyanopropanoate
CID 102373533
(2,4,6-trimethylphenyl) N,N-diethylcarbamate
CID 122209777
(2,4,6-trimethylphenyl) 3,3,3-trifluoro-2-(trifluoromethyl)propanoate
CID 2748449
(2,4,6-trimethylphenyl) 2-fluoro-2-trimethylsilylacetate
CID 10978481
4-methylheptane-3,5-diol;(2,4,6-trimethylphenyl) 2-oxo-2-(2,4,6-trimethylphenyl)acetate
CID 90415784
butane-2,3-diol;(2,4,6-trimethylphenyl) 2-oxo-2-(2,4,6-trimethylphenyl)acetate
CID 90416013
ethyl N-(2,4,6-trimethylphenoxy)carbamate
CID 102307292
(2,4,6-trimethylphenyl) N-(3-aminopropyl)carbamate
CID 116819193
ethyl 2,2-bis(2,4,6-trimethylphenyl)acetate
CID 134847476

Frequently Asked Questions

What is the IUPAC name of diethyl-[1-oxo-1-(2,4,6-trimethylphenoxy)propan-2-yl]azanium chloride?
The IUPAC name of diethyl-[1-oxo-1-(2,4,6-trimethylphenoxy)propan-2-yl]azanium chloride (CID 16580) is diethyl-[1-oxo-1-(2,4,6-trimethylphenoxy)propan-2-yl]azanium chloride.
What is the SMILES notation for diethyl-[1-oxo-1-(2,4,6-trimethylphenoxy)propan-2-yl]azanium chloride?
The canonical SMILES for diethyl-[1-oxo-1-(2,4,6-trimethylphenoxy)propan-2-yl]azanium chloride is CC[NH+](CC)C(C)C(=O)Oc1c(C)cc(C)cc1C.[Cl-].
What is the InChIKey of diethyl-[1-oxo-1-(2,4,6-trimethylphenoxy)propan-2-yl]azanium chloride?
The InChIKey is XEDFZSFSQQMFPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2.ClH/c1-7-17(8-2)14(6)16(18)19-15-12(4)9-11(3)10-13(15)5;/h9-10,14H,7-8H2,1-6H3;1H.
What are the key properties of diethyl-[1-oxo-1-(2,4,6-trimethylphenoxy)propan-2-yl]azanium chloride?
diethyl-[1-oxo-1-(2,4,6-trimethylphenoxy)propan-2-yl]azanium chloride has a molecular weight of 299.84 g/mol, XLogP of -1.17, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[1-oxo-1-(2,4,6-trimethylphenoxy)propan-2-yl]azanium chloride is sourced from PubChem (CID 16580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).