3-[5-chloro-2-[2-(diethylazaniumyl)ethoxy]phenyl]propanoate

C15H22ClNO3 — CID 42232164

IUPAC3-[5-chloro-2-[2-(diethylazaniumyl)ethoxy]phenyl]propanoate
SMILESCC[NH+](CC)CCOc1ccc(Cl)cc1CCC(=O)[O-]
InChIInChI=1S/C15H22ClNO3/c1-3-17(4-2)9-10-20-14-7-6-13(16)11-12(14)5-8-15(18)19/h6-7,11H,3-5,8-10H2,1-2H3,(H,18,19)
InChIKeyFOMAFZXBCZKJBW-UHFFFAOYSA-N
MW299.80 g/mol
LogP0.33
Rot. Bonds9

About 3-[5-chloro-2-[2-(diethylazaniumyl)ethoxy]phenyl]propanoate

3-[5-chloro-2-[2-(diethylazaniumyl)ethoxy]phenyl]propanoate (PubChem CID 42232164) has the molecular formula C15H22ClNO3 and a molecular weight of 299.80 g/mol. Its IUPAC name is 3-[5-chloro-2-[2-(diethylazaniumyl)ethoxy]phenyl]propanoate.

Molecular Properties

Compound Name3-[5-chloro-2-[2-(diethylazaniumyl)ethoxy]phenyl]propanoate
PubChem CID42232164
Molecular FormulaC15H22ClNO3
Molecular Weight299.80 g/mol
Exact Mass299.13
IUPAC Name3-[5-chloro-2-[2-(diethylazaniumyl)ethoxy]phenyl]propanoate
SMILESCC[NH+](CC)CCOc1ccc(Cl)cc1CCC(=O)[O-]
InChIInChI=1S/C15H22ClNO3/c1-3-17(4-2)9-10-20-14-7-6-13(16)11-12(14)5-8-15(18)19/h6-7,11H,3-5,8-10H2,1-2H3,(H,18,19)
InChIKeyFOMAFZXBCZKJBW-UHFFFAOYSA-N
XLogP0.33
TPSA53.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.80
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(5-chloro-2-ethoxyphenyl)propanoyl chloride
CID 82041837
3-[5-chloro-2-[2-(4-propan-2-ylphenoxy)ethoxy]phenyl]propanoic acid
CID 20989531
tris[2-(2,4-dichlorophenoxy)ethyl]azanium
CID 2317161
2-[5-chloro-2-(2-ethoxyethoxy)phenyl]ethanamine
CID 60906110
2-(5-chloro-2-propoxyphenyl)-N-methylethanamine
CID 82550114
(4-chloro-2-ethylphenyl) hydrogen carbonate
CID 67350098
3-[(5-chloro-2-propoxyphenyl)methylamino]propanoic acid
CID 102536603
5-chloro-2-propoxybenzoyl chloride
CID 12863236
3-[2-[(tert-butylamino)methyl]-4-chlorophenoxy]propanamide
CID 63056878
2-[2-(bromomethyl)-4-chlorophenoxy]ethyl carbamate
CID 175387864
2-(4-chloro-2-prop-2-enylphenoxy)ethyl-dimethylazanium
CID 7413567
1-(5-chloro-2-propoxyphenyl)-2-methylheptan-4-one
CID 83933394

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-[2-(diethylazaniumyl)ethoxy]phenyl]propanoate?
The IUPAC name of 3-[5-chloro-2-[2-(diethylazaniumyl)ethoxy]phenyl]propanoate (CID 42232164) is 3-[5-chloro-2-[2-(diethylazaniumyl)ethoxy]phenyl]propanoate.
What is the SMILES notation for 3-[5-chloro-2-[2-(diethylazaniumyl)ethoxy]phenyl]propanoate?
The canonical SMILES for 3-[5-chloro-2-[2-(diethylazaniumyl)ethoxy]phenyl]propanoate is CC[NH+](CC)CCOc1ccc(Cl)cc1CCC(=O)[O-].
What is the InChIKey of 3-[5-chloro-2-[2-(diethylazaniumyl)ethoxy]phenyl]propanoate?
The InChIKey is FOMAFZXBCZKJBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO3/c1-3-17(4-2)9-10-20-14-7-6-13(16)11-12(14)5-8-15(18)19/h6-7,11H,3-5,8-10H2,1-2H3,(H,18,19).
What are the key properties of 3-[5-chloro-2-[2-(diethylazaniumyl)ethoxy]phenyl]propanoate?
3-[5-chloro-2-[2-(diethylazaniumyl)ethoxy]phenyl]propanoate has a molecular weight of 299.80 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-[5-chloro-2-[2-(diethylazaniumyl)ethoxy]phenyl]propanoate is sourced from PubChem (CID 42232164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).