2-[2-(dimethylazaniumyl)ethoxy]-3-methoxybenzoate

C12H17NO4 — CID 42252513

IUPAC2-[2-(dimethylazaniumyl)ethoxy]-3-methoxybenzoate
SMILESCOc1cccc(C(=O)[O-])c1OCC[NH+](C)C
InChIInChI=1S/C12H17NO4/c1-13(2)7-8-17-11-9(12(14)15)5-4-6-10(11)16-3/h4-6H,7-8H2,1-3H3,(H,14,15)
InChIKeyANPUFDWEJGXKNN-UHFFFAOYSA-N
MW239.27 g/mol
LogP-1.42
Rot. Bonds6

About 2-[2-(dimethylazaniumyl)ethoxy]-3-methoxybenzoate

2-[2-(dimethylazaniumyl)ethoxy]-3-methoxybenzoate (PubChem CID 42252513) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 2-[2-(dimethylazaniumyl)ethoxy]-3-methoxybenzoate.

Molecular Properties

Compound Name2-[2-(dimethylazaniumyl)ethoxy]-3-methoxybenzoate
PubChem CID42252513
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name2-[2-(dimethylazaniumyl)ethoxy]-3-methoxybenzoate
SMILESCOc1cccc(C(=O)[O-])c1OCC[NH+](C)C
InChIInChI=1S/C12H17NO4/c1-13(2)7-8-17-11-9(12(14)15)5-4-6-10(11)16-3/h4-6H,7-8H2,1-3H3,(H,14,15)
InChIKeyANPUFDWEJGXKNN-UHFFFAOYSA-N
XLogP-1.42
TPSA63.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 5-1.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(Z)-3-[2-[3-(dimethylazaniumyl)propoxy]-3-methoxyphenyl]prop-2-enoate
CID 42304383
3-[2-(dimethylazaniumyl)ethoxy]-4-methoxybenzoate
CID 42180813
bis(2,3-dimethoxybenzoate);dioctyltin(2+)
CID 159937238
2-methoxybenzoate;hydrochloride
CID 18793456
3-(difluoromethoxy)-2-methoxybenzoate
CID 170682141
2-butoxy-3-methoxybenzoate;2-(4-methylmorpholin-4-ium-4-yl)ethanol;iodide
CID 21128413
2-(3-hydroxy-3-methylbutoxy)-3-methoxybenzoic acid
CID 79359631
methyl 2-ethoxy-3-methoxybenzoate
CID 45094190
2-ethoxy-3-methoxybenzoyl chloride
CID 21314777
propan-2-yl 3-methoxy-2-propoxybenzoate
CID 82186231
3-methoxy-2-(3-methylsulfonylpropoxy)benzoic acid
CID 63190588
3-methoxy-2-[2-(4-methylphenoxy)ethoxy]benzoic acid
CID 20991667

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylazaniumyl)ethoxy]-3-methoxybenzoate?
The IUPAC name of 2-[2-(dimethylazaniumyl)ethoxy]-3-methoxybenzoate (CID 42252513) is 2-[2-(dimethylazaniumyl)ethoxy]-3-methoxybenzoate.
What is the SMILES notation for 2-[2-(dimethylazaniumyl)ethoxy]-3-methoxybenzoate?
The canonical SMILES for 2-[2-(dimethylazaniumyl)ethoxy]-3-methoxybenzoate is COc1cccc(C(=O)[O-])c1OCC[NH+](C)C.
What is the InChIKey of 2-[2-(dimethylazaniumyl)ethoxy]-3-methoxybenzoate?
The InChIKey is ANPUFDWEJGXKNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-13(2)7-8-17-11-9(12(14)15)5-4-6-10(11)16-3/h4-6H,7-8H2,1-3H3,(H,14,15).
What are the key properties of 2-[2-(dimethylazaniumyl)ethoxy]-3-methoxybenzoate?
2-[2-(dimethylazaniumyl)ethoxy]-3-methoxybenzoate has a molecular weight of 239.27 g/mol, XLogP of -1.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylazaniumyl)ethoxy]-3-methoxybenzoate is sourced from PubChem (CID 42252513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).