[1-[2-(2,3,5,6-tetrahydro-1,4-benzodioxin-5-yloxy)ethyl]azetidin-3-yl]methanamine

C14H22N2O3 — CID 140641202

IUPAC[1-[2-(2,3,5,6-tetrahydro-1,4-benzodioxin-5-yloxy)ethyl]azetidin-3-yl]methanamine
SMILESNCC1CN(CCOC2CC=CC3=C2OCCO3)C1
InChIInChI=1S/C14H22N2O3/c15-8-11-9-16(10-11)4-5-17-12-2-1-3-13-14(12)19-7-6-18-13/h1,3,11-12H,2,4-10,15H2
InChIKeyFPSCZBPOVYNRQR-UHFFFAOYSA-N
MW266.34 g/mol
LogP0.48
Rot. Bonds5

About [1-[2-(2,3,5,6-tetrahydro-1,4-benzodioxin-5-yloxy)ethyl]azetidin-3-yl]methanamine

[1-[2-(2,3,5,6-tetrahydro-1,4-benzodioxin-5-yloxy)ethyl]azetidin-3-yl]methanamine (PubChem CID 140641202) has the molecular formula C14H22N2O3 and a molecular weight of 266.34 g/mol. Its IUPAC name is [1-[2-(2,3,5,6-tetrahydro-1,4-benzodioxin-5-yloxy)ethyl]azetidin-3-yl]methanamine.

Molecular Properties

Compound Name[1-[2-(2,3,5,6-tetrahydro-1,4-benzodioxin-5-yloxy)ethyl]azetidin-3-yl]methanamine
PubChem CID140641202
Molecular FormulaC14H22N2O3
Molecular Weight266.34 g/mol
Exact Mass266.16
IUPAC Name[1-[2-(2,3,5,6-tetrahydro-1,4-benzodioxin-5-yloxy)ethyl]azetidin-3-yl]methanamine
SMILESNCC1CN(CCOC2CC=CC3=C2OCCO3)C1
InChIInChI=1S/C14H22N2O3/c15-8-11-9-16(10-11)4-5-17-12-2-1-3-13-14(12)19-7-6-18-13/h1,3,11-12H,2,4-10,15H2
InChIKeyFPSCZBPOVYNRQR-UHFFFAOYSA-N
XLogP0.48
TPSA56.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[2-(2,3,5,6-tetrahydro-1,4-benzodioxin-5-yloxy)ethyl]azetidin-3-yl]methanamine?
The IUPAC name of [1-[2-(2,3,5,6-tetrahydro-1,4-benzodioxin-5-yloxy)ethyl]azetidin-3-yl]methanamine (CID 140641202) is [1-[2-(2,3,5,6-tetrahydro-1,4-benzodioxin-5-yloxy)ethyl]azetidin-3-yl]methanamine.
What is the SMILES notation for [1-[2-(2,3,5,6-tetrahydro-1,4-benzodioxin-5-yloxy)ethyl]azetidin-3-yl]methanamine?
The canonical SMILES for [1-[2-(2,3,5,6-tetrahydro-1,4-benzodioxin-5-yloxy)ethyl]azetidin-3-yl]methanamine is NCC1CN(CCOC2CC=CC3=C2OCCO3)C1.
What is the InChIKey of [1-[2-(2,3,5,6-tetrahydro-1,4-benzodioxin-5-yloxy)ethyl]azetidin-3-yl]methanamine?
The InChIKey is FPSCZBPOVYNRQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3/c15-8-11-9-16(10-11)4-5-17-12-2-1-3-13-14(12)19-7-6-18-13/h1,3,11-12H,2,4-10,15H2.
What are the key properties of [1-[2-(2,3,5,6-tetrahydro-1,4-benzodioxin-5-yloxy)ethyl]azetidin-3-yl]methanamine?
[1-[2-(2,3,5,6-tetrahydro-1,4-benzodioxin-5-yloxy)ethyl]azetidin-3-yl]methanamine has a molecular weight of 266.34 g/mol, XLogP of 0.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(2,3,5,6-tetrahydro-1,4-benzodioxin-5-yloxy)ethyl]azetidin-3-yl]methanamine is sourced from PubChem (CID 140641202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).