2-(2-butanoylphenoxy)ethyl-dimethylazanium chloride

C14H22ClNO2 — CID 30272

IUPAC2-(2-butanoylphenoxy)ethyl-dimethylazanium chloride
SMILESCCCC(=O)c1ccccc1OCC[NH+](C)C.[Cl-]
InChIInChI=1S/C14H21NO2.ClH/c1-4-7-13(16)12-8-5-6-9-14(12)17-11-10-15(2)3;/h5-6,8-9H,4,7,10-11H2,1-3H3;1H
InChIKeyUSEKOCCQYCUWSB-UHFFFAOYSA-N
MW271.79 g/mol
LogP-1.80
Rot. Bonds7

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

2-(2-butanoylphenoxy)ethyl-dimethylazanium chloride (PubChem CID 30272) has the molecular formula C14H22ClNO2 and a molecular weight of 271.79 g/mol. Its IUPAC name is 2-(2-butanoylphenoxy)ethyl-dimethylazanium chloride.

Molecular Properties

Compound Name2-(2-butanoylphenoxy)ethyl-dimethylazanium chloride
PubChem CID30272
Molecular FormulaC14H22ClNO2
Molecular Weight271.79 g/mol
Exact Mass271.13
IUPAC Name2-(2-butanoylphenoxy)ethyl-dimethylazanium chloride
SMILESCCCC(=O)c1ccccc1OCC[NH+](C)C.[Cl-]
InChIInChI=1S/C14H21NO2.ClH/c1-4-7-13(16)12-8-5-6-9-14(12)17-11-10-15(2)3;/h5-6,8-9H,4,7,10-11H2,1-3H3;1H
InChIKeyUSEKOCCQYCUWSB-UHFFFAOYSA-N
XLogP-1.80
TPSA30.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.79
LogP ≤ 5-1.80
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-dimethylazanium chloride?
The IUPAC name of 2-(2-butanoylphenoxy)ethyl-dimethylazanium chloride (CID 30272) is 2-(2-butanoylphenoxy)ethyl-dimethylazanium chloride.
What is the SMILES notation for 2-(2-butanoylphenoxy)ethyl-dimethylazanium chloride?
The canonical SMILES for 2-(2-butanoylphenoxy)ethyl-dimethylazanium chloride is CCCC(=O)c1ccccc1OCC[NH+](C)C.[Cl-].
What is the InChIKey of 2-(2-butanoylphenoxy)ethyl-dimethylazanium chloride?
The InChIKey is USEKOCCQYCUWSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2.ClH/c1-4-7-13(16)12-8-5-6-9-14(12)17-11-10-15(2)3;/h5-6,8-9H,4,7,10-11H2,1-3H3;1H.
What are the key properties of 2-(2-butanoylphenoxy)ethyl-dimethylazanium chloride?
2-(2-butanoylphenoxy)ethyl-dimethylazanium chloride has a molecular weight of 271.79 g/mol, XLogP of -1.80, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-butanoylphenoxy)ethyl-dimethylazanium chloride is sourced from PubChem (CID 30272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).