2-(2-acetylphenoxy)ethyl-di(propan-2-yl)azanium chloride

C16H26ClNO2 — CID 30300

IUPAC2-(2-acetylphenoxy)ethyl-di(propan-2-yl)azanium chloride
SMILESCC(=O)c1ccccc1OCC[NH+](C(C)C)C(C)C.[Cl-]
InChIInChI=1S/C16H25NO2.ClH/c1-12(2)17(13(3)4)10-11-19-16-9-7-6-8-15(16)14(5)18;/h6-9,12-13H,10-11H2,1-5H3;1H
InChIKeyYTJZTHYYKZAJRC-UHFFFAOYSA-N
MW299.84 g/mol
LogP-1.03
Rot. Bonds7

About 2-(2-acetylphenoxy)ethyl-di(propan-2-yl)azanium chloride

2-(2-acetylphenoxy)ethyl-di(propan-2-yl)azanium chloride (PubChem CID 30300) has the molecular formula C16H26ClNO2 and a molecular weight of 299.84 g/mol. Its IUPAC name is 2-(2-acetylphenoxy)ethyl-di(propan-2-yl)azanium chloride.

Molecular Properties

Compound Name2-(2-acetylphenoxy)ethyl-di(propan-2-yl)azanium chloride
PubChem CID30300
Molecular FormulaC16H26ClNO2
Molecular Weight299.84 g/mol
Exact Mass299.17
IUPAC Name2-(2-acetylphenoxy)ethyl-di(propan-2-yl)azanium chloride
SMILESCC(=O)c1ccccc1OCC[NH+](C(C)C)C(C)C.[Cl-]
InChIInChI=1S/C16H25NO2.ClH/c1-12(2)17(13(3)4)10-11-19-16-9-7-6-8-15(16)14(5)18;/h6-9,12-13H,10-11H2,1-5H3;1H
InChIKeyYTJZTHYYKZAJRC-UHFFFAOYSA-N
XLogP-1.03
TPSA30.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.84
LogP ≤ 5-1.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-acetylphenoxy)ethyl-di(propan-2-yl)azanium chloride?
The IUPAC name of 2-(2-acetylphenoxy)ethyl-di(propan-2-yl)azanium chloride (CID 30300) is 2-(2-acetylphenoxy)ethyl-di(propan-2-yl)azanium chloride.
What is the SMILES notation for 2-(2-acetylphenoxy)ethyl-di(propan-2-yl)azanium chloride?
The canonical SMILES for 2-(2-acetylphenoxy)ethyl-di(propan-2-yl)azanium chloride is CC(=O)c1ccccc1OCC[NH+](C(C)C)C(C)C.[Cl-].
What is the InChIKey of 2-(2-acetylphenoxy)ethyl-di(propan-2-yl)azanium chloride?
The InChIKey is YTJZTHYYKZAJRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2.ClH/c1-12(2)17(13(3)4)10-11-19-16-9-7-6-8-15(16)14(5)18;/h6-9,12-13H,10-11H2,1-5H3;1H.
What are the key properties of 2-(2-acetylphenoxy)ethyl-di(propan-2-yl)azanium chloride?
2-(2-acetylphenoxy)ethyl-di(propan-2-yl)azanium chloride has a molecular weight of 299.84 g/mol, XLogP of -1.03, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetylphenoxy)ethyl-di(propan-2-yl)azanium chloride is sourced from PubChem (CID 30300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).