diethyl-[2-(2-phenylbutanoyloxy)ethyl]azanium chloride

C16H26ClNO2 — CID 27367

IUPACdiethyl-[2-(2-phenylbutanoyloxy)ethyl]azanium chloride
SMILESCCC(C(=O)OCC[NH+](CC)CC)c1ccccc1.[Cl-]
InChIInChI=1S/C16H25NO2.ClH/c1-4-15(14-10-8-7-9-11-14)16(18)19-13-12-17(5-2)6-3;/h7-11,15H,4-6,12-13H2,1-3H3;1H
InChIKeySRIJBBUJJSYXHB-UHFFFAOYSA-N
MW299.84 g/mol
LogP-1.35
Rot. Bonds8

About diethyl-[2-(2-phenylbutanoyloxy)ethyl]azanium chloride

diethyl-[2-(2-phenylbutanoyloxy)ethyl]azanium chloride (PubChem CID 27367) has the molecular formula C16H26ClNO2 and a molecular weight of 299.84 g/mol. Its IUPAC name is diethyl-[2-(2-phenylbutanoyloxy)ethyl]azanium chloride.

Molecular Properties

Compound Namediethyl-[2-(2-phenylbutanoyloxy)ethyl]azanium chloride
PubChem CID27367
Molecular FormulaC16H26ClNO2
Molecular Weight299.84 g/mol
Exact Mass299.17
IUPAC Namediethyl-[2-(2-phenylbutanoyloxy)ethyl]azanium chloride
SMILESCCC(C(=O)OCC[NH+](CC)CC)c1ccccc1.[Cl-]
InChIInChI=1S/C16H25NO2.ClH/c1-4-15(14-10-8-7-9-11-14)16(18)19-13-12-17(5-2)6-3;/h7-11,15H,4-6,12-13H2,1-3H3;1H
InChIKeySRIJBBUJJSYXHB-UHFFFAOYSA-N
XLogP-1.35
TPSA30.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.84
LogP ≤ 5-1.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of diethyl-[2-(2-phenylbutanoyloxy)ethyl]azanium chloride?
The IUPAC name of diethyl-[2-(2-phenylbutanoyloxy)ethyl]azanium chloride (CID 27367) is diethyl-[2-(2-phenylbutanoyloxy)ethyl]azanium chloride.
What is the SMILES notation for diethyl-[2-(2-phenylbutanoyloxy)ethyl]azanium chloride?
The canonical SMILES for diethyl-[2-(2-phenylbutanoyloxy)ethyl]azanium chloride is CCC(C(=O)OCC[NH+](CC)CC)c1ccccc1.[Cl-].
What is the InChIKey of diethyl-[2-(2-phenylbutanoyloxy)ethyl]azanium chloride?
The InChIKey is SRIJBBUJJSYXHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2.ClH/c1-4-15(14-10-8-7-9-11-14)16(18)19-13-12-17(5-2)6-3;/h7-11,15H,4-6,12-13H2,1-3H3;1H.
What are the key properties of diethyl-[2-(2-phenylbutanoyloxy)ethyl]azanium chloride?
diethyl-[2-(2-phenylbutanoyloxy)ethyl]azanium chloride has a molecular weight of 299.84 g/mol, XLogP of -1.35, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[2-(2-phenylbutanoyloxy)ethyl]azanium chloride is sourced from PubChem (CID 27367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).