3-[2-(dipropylazaniumyl)ethoxy]benzoate

C15H23NO3 — CID 42339456

IUPAC3-[2-(dipropylazaniumyl)ethoxy]benzoate
SMILESCCC[NH+](CCC)CCOc1cccc(C(=O)[O-])c1
InChIInChI=1S/C15H23NO3/c1-3-8-16(9-4-2)10-11-19-14-7-5-6-13(12-14)15(17)18/h5-7,12H,3-4,8-11H2,1-2H3,(H,17,18)
InChIKeyRZRRTAJKVRTMSY-UHFFFAOYSA-N
MW265.35 g/mol
LogP0.13
Rot. Bonds9

About 3-[2-(dipropylazaniumyl)ethoxy]benzoate

3-[2-(dipropylazaniumyl)ethoxy]benzoate (PubChem CID 42339456) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is 3-[2-(dipropylazaniumyl)ethoxy]benzoate.

Molecular Properties

Compound Name3-[2-(dipropylazaniumyl)ethoxy]benzoate
PubChem CID42339456
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Name3-[2-(dipropylazaniumyl)ethoxy]benzoate
SMILESCCC[NH+](CCC)CCOc1cccc(C(=O)[O-])c1
InChIInChI=1S/C15H23NO3/c1-3-8-16(9-4-2)10-11-19-14-7-5-6-13(12-14)15(17)18/h5-7,12H,3-4,8-11H2,1-2H3,(H,17,18)
InChIKeyRZRRTAJKVRTMSY-UHFFFAOYSA-N
XLogP0.13
TPSA53.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-[bis(2-methoxyethyl)azaniumyl]propoxy]benzoate
CID 42251859
3-tetradecoxybenzoate
CID 168826216
2-(3-acetylphenoxy)ethyl-diethylazanium
CID 7273681
3-[(dipropylazaniumyl)methyl]benzoate
CID 42180895
3-propoxybenzamide
CID 22311435
4-[2-(diethylazaniumyl)ethoxy]benzoate
CID 42311415
3-[[tert-butyl(ethyl)azaniumyl]methoxy]benzoate
CID 42338586
1,2-bis(3-hexoxyphenyl)ethane-1,2-dione
CID 71777687
3-[[cyclohexyl(ethyl)azaniumyl]methoxy]benzoate
CID 42229881
3-(2-piperidin-1-ium-1-ylethoxy)benzoate
CID 42258988
3-(3-pyrrolidin-1-ium-1-ylpropoxy)benzoate
CID 40801723
acetyl 3-propoxybenzoate
CID 54339605

Frequently Asked Questions

What is the IUPAC name of 3-[2-(dipropylazaniumyl)ethoxy]benzoate?
The IUPAC name of 3-[2-(dipropylazaniumyl)ethoxy]benzoate (CID 42339456) is 3-[2-(dipropylazaniumyl)ethoxy]benzoate.
What is the SMILES notation for 3-[2-(dipropylazaniumyl)ethoxy]benzoate?
The canonical SMILES for 3-[2-(dipropylazaniumyl)ethoxy]benzoate is CCC[NH+](CCC)CCOc1cccc(C(=O)[O-])c1.
What is the InChIKey of 3-[2-(dipropylazaniumyl)ethoxy]benzoate?
The InChIKey is RZRRTAJKVRTMSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3/c1-3-8-16(9-4-2)10-11-19-14-7-5-6-13(12-14)15(17)18/h5-7,12H,3-4,8-11H2,1-2H3,(H,17,18).
What are the key properties of 3-[2-(dipropylazaniumyl)ethoxy]benzoate?
3-[2-(dipropylazaniumyl)ethoxy]benzoate has a molecular weight of 265.35 g/mol, XLogP of 0.13, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(dipropylazaniumyl)ethoxy]benzoate is sourced from PubChem (CID 42339456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).