2-[4-[[butyl(ethyl)azaniumyl]methyl]phenyl]acetate

C15H23NO2 — CID 42182981

IUPAC2-[4-[[butyl(ethyl)azaniumyl]methyl]phenyl]acetate
SMILESCCCC[NH+](CC)Cc1ccc(CC(=O)[O-])cc1
InChIInChI=1S/C15H23NO2/c1-3-5-10-16(4-2)12-14-8-6-13(7-9-14)11-15(17)18/h6-9H,3-5,10-12H2,1-2H3,(H,17,18)
InChIKeyFTKOKKQTMQRUTL-UHFFFAOYSA-N
MW249.35 g/mol
LogP0.18
Rot. Bonds8

About 2-[4-[[butyl(ethyl)azaniumyl]methyl]phenyl]acetate

2-[4-[[butyl(ethyl)azaniumyl]methyl]phenyl]acetate (PubChem CID 42182981) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is 2-[4-[[butyl(ethyl)azaniumyl]methyl]phenyl]acetate.

Molecular Properties

Compound Name2-[4-[[butyl(ethyl)azaniumyl]methyl]phenyl]acetate
PubChem CID42182981
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Name2-[4-[[butyl(ethyl)azaniumyl]methyl]phenyl]acetate
SMILESCCCC[NH+](CC)Cc1ccc(CC(=O)[O-])cc1
InChIInChI=1S/C15H23NO2/c1-3-5-10-16(4-2)12-14-8-6-13(7-9-14)11-15(17)18/h6-9H,3-5,10-12H2,1-2H3,(H,17,18)
InChIKeyFTKOKKQTMQRUTL-UHFFFAOYSA-N
XLogP0.18
TPSA44.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(dibutylazaniumyl)methyl]benzoate
CID 42262791
4-[butyl(ethyl)azaniumyl]butanoate
CID 42233866
sodium 2-(4-tridecylphenyl)acetate
CID 23717024
4-[[butyl(methyl)azaniumyl]methyl]benzoate
CID 42180573
2-(4-pentoxyphenyl)acetate
CID 7009494
2-[2-[4-[(diethylazaniumyl)methyl]phenyl]-1,3-thiazol-4-yl]acetate
CID 39159760
5-(dibutylazaniumyl)pentanoate
CID 28983390
4-(diethylazaniumyl)butanoate
CID 38988212
2-[[benzyl(ethyl)azaniumyl]methyl]benzoate
CID 42339448
butyl-ethyl-(naphthalen-1-ylmethyl)azanium
CID 7322271
2-[4-[[cyclohexyl(methyl)azaniumyl]methyl]phenyl]acetate
CID 42260200
diethyl-[(4-hydroxyphenyl)methyl]azanium;hydrogen sulfate
CID 86298032

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[butyl(ethyl)azaniumyl]methyl]phenyl]acetate?
The IUPAC name of 2-[4-[[butyl(ethyl)azaniumyl]methyl]phenyl]acetate (CID 42182981) is 2-[4-[[butyl(ethyl)azaniumyl]methyl]phenyl]acetate.
What is the SMILES notation for 2-[4-[[butyl(ethyl)azaniumyl]methyl]phenyl]acetate?
The canonical SMILES for 2-[4-[[butyl(ethyl)azaniumyl]methyl]phenyl]acetate is CCCC[NH+](CC)Cc1ccc(CC(=O)[O-])cc1.
What is the InChIKey of 2-[4-[[butyl(ethyl)azaniumyl]methyl]phenyl]acetate?
The InChIKey is FTKOKKQTMQRUTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-3-5-10-16(4-2)12-14-8-6-13(7-9-14)11-15(17)18/h6-9H,3-5,10-12H2,1-2H3,(H,17,18).
What are the key properties of 2-[4-[[butyl(ethyl)azaniumyl]methyl]phenyl]acetate?
2-[4-[[butyl(ethyl)azaniumyl]methyl]phenyl]acetate has a molecular weight of 249.35 g/mol, XLogP of 0.18, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[butyl(ethyl)azaniumyl]methyl]phenyl]acetate is sourced from PubChem (CID 42182981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).