4-[2-(diethylazaniumyl)ethoxy]benzoate

C13H19NO3 — CID 42311415

IUPAC4-[2-(diethylazaniumyl)ethoxy]benzoate
SMILESCC[NH+](CC)CCOc1ccc(C(=O)[O-])cc1
InChIInChI=1S/C13H19NO3/c1-3-14(4-2)9-10-17-12-7-5-11(6-8-12)13(15)16/h5-8H,3-4,9-10H2,1-2H3,(H,15,16)
InChIKeyRFZUHDIOOUSIQT-UHFFFAOYSA-N
MW237.30 g/mol
LogP-0.65
Rot. Bonds7

About 4-[2-(diethylazaniumyl)ethoxy]benzoate

4-[2-(diethylazaniumyl)ethoxy]benzoate (PubChem CID 42311415) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 4-[2-(diethylazaniumyl)ethoxy]benzoate.

Molecular Properties

Compound Name4-[2-(diethylazaniumyl)ethoxy]benzoate
PubChem CID42311415
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name4-[2-(diethylazaniumyl)ethoxy]benzoate
SMILESCC[NH+](CC)CCOc1ccc(C(=O)[O-])cc1
InChIInChI=1S/C13H19NO3/c1-3-14(4-2)9-10-17-12-7-5-11(6-8-12)13(15)16/h5-8H,3-4,9-10H2,1-2H3,(H,15,16)
InChIKeyRFZUHDIOOUSIQT-UHFFFAOYSA-N
XLogP-0.65
TPSA53.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 5-0.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

diethyl-[2-(4-pentoxybenzoyl)oxyethyl]azanium chloride
CID 30179
3-[2-(dipropylazaniumyl)ethoxy]benzoate
CID 42339456
dodecylazanium;4-hexoxybenzoate
CID 141267494
4-[3-[benzyl(methyl)azaniumyl]propoxy]benzoate
CID 42232974
diethyl-[3-[4-(3-methylbutoxy)phenyl]-3-oxopropyl]azanium chloride
CID 44657526
2-[4-(1,2-diphenylethenyl)phenoxy]ethyl-diethylazanium chloride
CID 53446924
bis(diethyl(hydroxy)azanium);terephthalate
CID 139079429
2-(4-acetyl-3-hydroxyphenoxy)ethyl-diethylazanium chloride
CID 24382
sodium 4-[(4-butoxybenzoyl)amino]benzoate
CID 23690385
4-[(E)-3-oxo-3-(4-propoxyphenyl)prop-1-enyl]benzoate
CID 8828157
sodium 4-(2-ethenoxyethoxy)benzoate
CID 66850784
decyl-ethyl-dimethylazanium;4-hexoxybenzoate
CID 162085634

Frequently Asked Questions

What is the IUPAC name of 4-[2-(diethylazaniumyl)ethoxy]benzoate?
The IUPAC name of 4-[2-(diethylazaniumyl)ethoxy]benzoate (CID 42311415) is 4-[2-(diethylazaniumyl)ethoxy]benzoate.
What is the SMILES notation for 4-[2-(diethylazaniumyl)ethoxy]benzoate?
The canonical SMILES for 4-[2-(diethylazaniumyl)ethoxy]benzoate is CC[NH+](CC)CCOc1ccc(C(=O)[O-])cc1.
What is the InChIKey of 4-[2-(diethylazaniumyl)ethoxy]benzoate?
The InChIKey is RFZUHDIOOUSIQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-3-14(4-2)9-10-17-12-7-5-11(6-8-12)13(15)16/h5-8H,3-4,9-10H2,1-2H3,(H,15,16).
What are the key properties of 4-[2-(diethylazaniumyl)ethoxy]benzoate?
4-[2-(diethylazaniumyl)ethoxy]benzoate has a molecular weight of 237.30 g/mol, XLogP of -0.65, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(diethylazaniumyl)ethoxy]benzoate is sourced from PubChem (CID 42311415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).