1-(2-benzoylphenoxy)propan-2-yl-diethylazanium chloride

C20H26ClNO2 — CID 23776

IUPAC1-(2-benzoylphenoxy)propan-2-yl-diethylazanium chloride
SMILESCC[NH+](CC)C(C)COc1ccccc1C(=O)c1ccccc1.[Cl-]
InChIInChI=1S/C20H25NO2.ClH/c1-4-21(5-2)16(3)15-23-19-14-10-9-13-18(19)20(22)17-11-7-6-8-12-17;/h6-14,16H,4-5,15H2,1-3H3;1H
InChIKeyWPOOZVNPEJEIOO-UHFFFAOYSA-N
MW347.89 g/mol
LogP-0.39
Rot. Bonds8

About 1-(2-benzoylphenoxy)propan-2-yl-diethylazanium chloride

1-(2-benzoylphenoxy)propan-2-yl-diethylazanium chloride (PubChem CID 23776) has the molecular formula C20H26ClNO2 and a molecular weight of 347.89 g/mol. Its IUPAC name is 1-(2-benzoylphenoxy)propan-2-yl-diethylazanium chloride.

Molecular Properties

Compound Name1-(2-benzoylphenoxy)propan-2-yl-diethylazanium chloride
PubChem CID23776
Molecular FormulaC20H26ClNO2
Molecular Weight347.89 g/mol
Exact Mass347.17
IUPAC Name1-(2-benzoylphenoxy)propan-2-yl-diethylazanium chloride
SMILESCC[NH+](CC)C(C)COc1ccccc1C(=O)c1ccccc1.[Cl-]
InChIInChI=1S/C20H25NO2.ClH/c1-4-21(5-2)16(3)15-23-19-14-10-9-13-18(19)20(22)17-11-7-6-8-12-17;/h6-14,16H,4-5,15H2,1-3H3;1H
InChIKeyWPOOZVNPEJEIOO-UHFFFAOYSA-N
XLogP-0.39
TPSA30.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.89
LogP ≤ 5-0.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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Propafenone, (S)-
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CID 2856987

Frequently Asked Questions

What is the IUPAC name of 1-(2-benzoylphenoxy)propan-2-yl-diethylazanium chloride?
The IUPAC name of 1-(2-benzoylphenoxy)propan-2-yl-diethylazanium chloride (CID 23776) is 1-(2-benzoylphenoxy)propan-2-yl-diethylazanium chloride.
What is the SMILES notation for 1-(2-benzoylphenoxy)propan-2-yl-diethylazanium chloride?
The canonical SMILES for 1-(2-benzoylphenoxy)propan-2-yl-diethylazanium chloride is CC[NH+](CC)C(C)COc1ccccc1C(=O)c1ccccc1.[Cl-].
What is the InChIKey of 1-(2-benzoylphenoxy)propan-2-yl-diethylazanium chloride?
The InChIKey is WPOOZVNPEJEIOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO2.ClH/c1-4-21(5-2)16(3)15-23-19-14-10-9-13-18(19)20(22)17-11-7-6-8-12-17;/h6-14,16H,4-5,15H2,1-3H3;1H.
What are the key properties of 1-(2-benzoylphenoxy)propan-2-yl-diethylazanium chloride?
1-(2-benzoylphenoxy)propan-2-yl-diethylazanium chloride has a molecular weight of 347.89 g/mol, XLogP of -0.39, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-benzoylphenoxy)propan-2-yl-diethylazanium chloride is sourced from PubChem (CID 23776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).