1-[3-(2,3,4a,5-tetrahydro-1,4-benzodioxin-7-yl)propyl]pyrrolidine

C15H23NO2 — CID 91256654

IUPAC1-[3-(2,3,4a,5-tetrahydro-1,4-benzodioxin-7-yl)propyl]pyrrolidine
SMILESC1=C(CCCN2CCCC2)C=C2OCCOC2C1
InChIInChI=1S/C15H23NO2/c1-2-8-16(7-1)9-3-4-13-5-6-14-15(12-13)18-11-10-17-14/h5,12,14H,1-4,6-11H2
InChIKeyJUSMQXGCOTWYKX-UHFFFAOYSA-N
MW249.35 g/mol
LogP2.49
Rot. Bonds4

About 1-[3-(2,3,4a,5-tetrahydro-1,4-benzodioxin-7-yl)propyl]pyrrolidine

1-[3-(2,3,4a,5-tetrahydro-1,4-benzodioxin-7-yl)propyl]pyrrolidine (PubChem CID 91256654) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is 1-[3-(2,3,4a,5-tetrahydro-1,4-benzodioxin-7-yl)propyl]pyrrolidine.

Molecular Properties

Compound Name1-[3-(2,3,4a,5-tetrahydro-1,4-benzodioxin-7-yl)propyl]pyrrolidine
PubChem CID91256654
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Name1-[3-(2,3,4a,5-tetrahydro-1,4-benzodioxin-7-yl)propyl]pyrrolidine
SMILESC1=C(CCCN2CCCC2)C=C2OCCOC2C1
InChIInChI=1S/C15H23NO2/c1-2-8-16(7-1)9-3-4-13-5-6-14-15(12-13)18-11-10-17-14/h5,12,14H,1-4,6-11H2
InChIKeyJUSMQXGCOTWYKX-UHFFFAOYSA-N
XLogP2.49
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,3,4a,5-tetrahydro-1,4-benzodioxin-7-yl)propyl]pyrrolidine?
The IUPAC name of 1-[3-(2,3,4a,5-tetrahydro-1,4-benzodioxin-7-yl)propyl]pyrrolidine (CID 91256654) is 1-[3-(2,3,4a,5-tetrahydro-1,4-benzodioxin-7-yl)propyl]pyrrolidine.
What is the SMILES notation for 1-[3-(2,3,4a,5-tetrahydro-1,4-benzodioxin-7-yl)propyl]pyrrolidine?
The canonical SMILES for 1-[3-(2,3,4a,5-tetrahydro-1,4-benzodioxin-7-yl)propyl]pyrrolidine is C1=C(CCCN2CCCC2)C=C2OCCOC2C1.
What is the InChIKey of 1-[3-(2,3,4a,5-tetrahydro-1,4-benzodioxin-7-yl)propyl]pyrrolidine?
The InChIKey is JUSMQXGCOTWYKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-2-8-16(7-1)9-3-4-13-5-6-14-15(12-13)18-11-10-17-14/h5,12,14H,1-4,6-11H2.
What are the key properties of 1-[3-(2,3,4a,5-tetrahydro-1,4-benzodioxin-7-yl)propyl]pyrrolidine?
1-[3-(2,3,4a,5-tetrahydro-1,4-benzodioxin-7-yl)propyl]pyrrolidine has a molecular weight of 249.35 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,3,4a,5-tetrahydro-1,4-benzodioxin-7-yl)propyl]pyrrolidine is sourced from PubChem (CID 91256654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).