3-[2-[2-(diethylazaniumyl)ethoxy]phenyl]propanoate

C15H23NO3 — CID 42202840

IUPAC3-[2-[2-(diethylazaniumyl)ethoxy]phenyl]propanoate
SMILESCC[NH+](CC)CCOc1ccccc1CCC(=O)[O-]
InChIInChI=1S/C15H23NO3/c1-3-16(4-2)11-12-19-14-8-6-5-7-13(14)9-10-15(17)18/h5-8H,3-4,9-12H2,1-2H3,(H,17,18)
InChIKeyOWRXMEAXPWQMMC-UHFFFAOYSA-N
MW265.35 g/mol
LogP-0.33
Rot. Bonds9

About 3-[2-[2-(diethylazaniumyl)ethoxy]phenyl]propanoate

3-[2-[2-(diethylazaniumyl)ethoxy]phenyl]propanoate (PubChem CID 42202840) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is 3-[2-[2-(diethylazaniumyl)ethoxy]phenyl]propanoate.

Molecular Properties

Compound Name3-[2-[2-(diethylazaniumyl)ethoxy]phenyl]propanoate
PubChem CID42202840
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Name3-[2-[2-(diethylazaniumyl)ethoxy]phenyl]propanoate
SMILESCC[NH+](CC)CCOc1ccccc1CCC(=O)[O-]
InChIInChI=1S/C15H23NO3/c1-3-16(4-2)11-12-19-14-8-6-5-7-13(14)9-10-15(17)18/h5-8H,3-4,9-12H2,1-2H3,(H,17,18)
InChIKeyOWRXMEAXPWQMMC-UHFFFAOYSA-N
XLogP-0.33
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 ≤ 5-0.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[5-chloro-2-[2-(diethylazaniumyl)ethoxy]phenyl]propanoate
CID 42232164
sodium 3-(2-methoxyphenyl)propanoate
CID 141006192
2-[2-[2-[2-(diethylazaniumyl)ethoxy]phenyl]-1,3-thiazol-4-yl]acetate
CID 42232157
2-[2-(diethylazaniumyl)ethoxy]naphthalene-1-carboxylate
CID 42303258
4,4-dimethyl-1-(2-propoxyphenyl)pentan-3-one
CID 113438515
3-[2-[2-(2-methylphenoxy)ethoxy]phenyl]propanoic acid
CID 22683637
4-(2-ethylphenoxy)butanamide
CID 82040636
11-[2-(10-carboxylatodecoxy)phenoxy]undecanoate
CID 100934303
4-(2-phenylmethoxyphenyl)butan-2-one
CID 82184665
(2-ethoxyphenyl) 3-(2-ethoxyphenyl)propanoate
CID 176892707
3-[2-[2-(dimethylamino)ethoxy]phenyl]propanoyl chloride
CID 39260422
5-(2-ethylphenoxy)pentanoic acid
CID 43351498

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(diethylazaniumyl)ethoxy]phenyl]propanoate?
The IUPAC name of 3-[2-[2-(diethylazaniumyl)ethoxy]phenyl]propanoate (CID 42202840) is 3-[2-[2-(diethylazaniumyl)ethoxy]phenyl]propanoate.
What is the SMILES notation for 3-[2-[2-(diethylazaniumyl)ethoxy]phenyl]propanoate?
The canonical SMILES for 3-[2-[2-(diethylazaniumyl)ethoxy]phenyl]propanoate is CC[NH+](CC)CCOc1ccccc1CCC(=O)[O-].
What is the InChIKey of 3-[2-[2-(diethylazaniumyl)ethoxy]phenyl]propanoate?
The InChIKey is OWRXMEAXPWQMMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3/c1-3-16(4-2)11-12-19-14-8-6-5-7-13(14)9-10-15(17)18/h5-8H,3-4,9-12H2,1-2H3,(H,17,18).
What are the key properties of 3-[2-[2-(diethylazaniumyl)ethoxy]phenyl]propanoate?
3-[2-[2-(diethylazaniumyl)ethoxy]phenyl]propanoate has a molecular weight of 265.35 g/mol, XLogP of -0.33, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(diethylazaniumyl)ethoxy]phenyl]propanoate is sourced from PubChem (CID 42202840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).