2-(2-butanoylphenoxy)ethyl-diethylazanium chloride

C16H26ClNO2 — CID 30286

IUPAC2-(2-butanoylphenoxy)ethyl-diethylazanium chloride
SMILESCCCC(=O)c1ccccc1OCC[NH+](CC)CC.[Cl-]
InChIInChI=1S/C16H25NO2.ClH/c1-4-9-15(18)14-10-7-8-11-16(14)19-13-12-17(5-2)6-3;/h7-8,10-11H,4-6,9,12-13H2,1-3H3;1H
InChIKeyJJWZUFUQCXRUFJ-UHFFFAOYSA-N
MW299.84 g/mol
LogP-1.02
Rot. Bonds9

About 2-(2-butanoylphenoxy)ethyl-diethylazanium chloride

2-(2-butanoylphenoxy)ethyl-diethylazanium chloride (PubChem CID 30286) has the molecular formula C16H26ClNO2 and a molecular weight of 299.84 g/mol. Its IUPAC name is 2-(2-butanoylphenoxy)ethyl-diethylazanium chloride.

Molecular Properties

Compound Name2-(2-butanoylphenoxy)ethyl-diethylazanium chloride
PubChem CID30286
Molecular FormulaC16H26ClNO2
Molecular Weight299.84 g/mol
Exact Mass299.17
IUPAC Name2-(2-butanoylphenoxy)ethyl-diethylazanium chloride
SMILESCCCC(=O)c1ccccc1OCC[NH+](CC)CC.[Cl-]
InChIInChI=1S/C16H25NO2.ClH/c1-4-9-15(18)14-10-7-8-11-16(14)19-13-12-17(5-2)6-3;/h7-8,10-11H,4-6,9,12-13H2,1-3H3;1H
InChIKeyJJWZUFUQCXRUFJ-UHFFFAOYSA-N
XLogP-1.02
TPSA30.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.84
LogP ≤ 5-1.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-butanoylphenoxy)ethyl-diethylazanium chloride?
The IUPAC name of 2-(2-butanoylphenoxy)ethyl-diethylazanium chloride (CID 30286) is 2-(2-butanoylphenoxy)ethyl-diethylazanium chloride.
What is the SMILES notation for 2-(2-butanoylphenoxy)ethyl-diethylazanium chloride?
The canonical SMILES for 2-(2-butanoylphenoxy)ethyl-diethylazanium chloride is CCCC(=O)c1ccccc1OCC[NH+](CC)CC.[Cl-].
What is the InChIKey of 2-(2-butanoylphenoxy)ethyl-diethylazanium chloride?
The InChIKey is JJWZUFUQCXRUFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2.ClH/c1-4-9-15(18)14-10-7-8-11-16(14)19-13-12-17(5-2)6-3;/h7-8,10-11H,4-6,9,12-13H2,1-3H3;1H.
What are the key properties of 2-(2-butanoylphenoxy)ethyl-diethylazanium chloride?
2-(2-butanoylphenoxy)ethyl-diethylazanium chloride has a molecular weight of 299.84 g/mol, XLogP of -1.02, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-butanoylphenoxy)ethyl-diethylazanium chloride is sourced from PubChem (CID 30286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).