3-[2-(1,3-benzodioxol-5-yloxy)ethyl]azetidine

C12H15NO3 — CID 107391556

IUPAC3-[2-(1,3-benzodioxol-5-yloxy)ethyl]azetidine
SMILESc1cc2c(cc1OCCC1CNC1)OCO2
InChIInChI=1S/C12H15NO3/c1-2-11-12(16-8-15-11)5-10(1)14-4-3-9-6-13-7-9/h1-2,5,9,13H,3-4,6-8H2
InChIKeyPVHXENYLYJFWOH-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.40
Rot. Bonds4

About 3-[2-(1,3-benzodioxol-5-yloxy)ethyl]azetidine

3-[2-(1,3-benzodioxol-5-yloxy)ethyl]azetidine (PubChem CID 107391556) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 3-[2-(1,3-benzodioxol-5-yloxy)ethyl]azetidine.

Molecular Properties

Compound Name3-[2-(1,3-benzodioxol-5-yloxy)ethyl]azetidine
PubChem CID107391556
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name3-[2-(1,3-benzodioxol-5-yloxy)ethyl]azetidine
SMILESc1cc2c(cc1OCCC1CNC1)OCO2
InChIInChI=1S/C12H15NO3/c1-2-11-12(16-8-15-11)5-10(1)14-4-3-9-6-13-7-9/h1-2,5,9,13H,3-4,6-8H2
InChIKeyPVHXENYLYJFWOH-UHFFFAOYSA-N
XLogP1.40
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(3,4-dimethylphenoxy)ethyl]azetidine
CID 107391539
4-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-(cyclohexylmethyl)piperidine
CID 70056385
3-[2-(4-iodophenoxy)ethyl]azetidine
CID 107391676
4-(1,3-benzodioxol-5-yloxy)-2,2-dimethylbutanenitrile
CID 65256760
2-[2-(1,3-benzodioxol-5-yloxy)ethyl]cyclopentan-1-one
CID 79565192
5-but-3-enoxy-1,3-benzodioxole
CID 10511936
5-(2-phenylsulfanylethoxy)-1,3-benzodioxole
CID 79404002
2-[2-[2-(1,3-benzodioxol-5-yloxy)ethoxy]ethoxy]ethanamine
CID 82353580
3-[2-(1,3-benzodioxol-5-yloxy)ethoxy]aniline
CID 39372047
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1,4-diazepane
CID 82091513
5-[3-(4-methoxyphenyl)sulfanylpropoxy]-1,3-benzodioxole
CID 60593329
3-(1,3-benzodioxol-5-yloxy)propane-1-sulfonate
CID 20593635

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,3-benzodioxol-5-yloxy)ethyl]azetidine?
The IUPAC name of 3-[2-(1,3-benzodioxol-5-yloxy)ethyl]azetidine (CID 107391556) is 3-[2-(1,3-benzodioxol-5-yloxy)ethyl]azetidine.
What is the SMILES notation for 3-[2-(1,3-benzodioxol-5-yloxy)ethyl]azetidine?
The canonical SMILES for 3-[2-(1,3-benzodioxol-5-yloxy)ethyl]azetidine is c1cc2c(cc1OCCC1CNC1)OCO2.
What is the InChIKey of 3-[2-(1,3-benzodioxol-5-yloxy)ethyl]azetidine?
The InChIKey is PVHXENYLYJFWOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-2-11-12(16-8-15-11)5-10(1)14-4-3-9-6-13-7-9/h1-2,5,9,13H,3-4,6-8H2.
What are the key properties of 3-[2-(1,3-benzodioxol-5-yloxy)ethyl]azetidine?
3-[2-(1,3-benzodioxol-5-yloxy)ethyl]azetidine has a molecular weight of 221.26 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,3-benzodioxol-5-yloxy)ethyl]azetidine is sourced from PubChem (CID 107391556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).