5-(pyrrolidin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-ol

C13H17NO3 — CID 117342288

IUPAC5-(pyrrolidin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-ol
SMILESOc1ccc2c(c1CC1CCCN1)OCCO2
InChIInChI=1S/C13H17NO3/c15-11-3-4-12-13(17-7-6-16-12)10(11)8-9-2-1-5-14-9/h3-4,9,14-15H,1-2,5-8H2
InChIKeyKSKMXVFJUAHUAA-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.46
Rot. Bonds2

About 5-(pyrrolidin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-ol

5-(pyrrolidin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-ol (PubChem CID 117342288) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 5-(pyrrolidin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-ol.

Molecular Properties

Compound Name5-(pyrrolidin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-ol
PubChem CID117342288
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name5-(pyrrolidin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-ol
SMILESOc1ccc2c(c1CC1CCCN1)OCCO2
InChIInChI=1S/C13H17NO3/c15-11-3-4-12-13(17-7-6-16-12)10(11)8-9-2-1-5-14-9/h3-4,9,14-15H,1-2,5-8H2
InChIKeyKSKMXVFJUAHUAA-UHFFFAOYSA-N
XLogP1.46
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-(pyrrolidin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-fluoro-5-(pyrrolidin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxin-7-ol
CID 117385518
8-fluoro-6-(pyrrolidin-2-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
CID 117421556
2-[(6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]piperidine
CID 117440973
2-[(5-bromo-1,3-benzodioxol-4-yl)methyl]pyrrolidine
CID 117456926
2-[(7-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)methyl]pyrrolidine
CID 117432063
2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]pyrrolidine
CID 117422989
8-fluoro-6-(piperidin-2-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
CID 117451478
2-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]pyrrolidine
CID 117315948
8-(pyrrolidin-2-ylmethyl)-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-ol
CID 117407341
6-(hydroxymethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
CID 84666714
2-[(5,6-dimethyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyrrolidine
CID 117371404
2-[(8-chloro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)methyl]pyrrolidine
CID 117479457

Frequently Asked Questions

What is the IUPAC name of 5-(pyrrolidin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-ol?
The IUPAC name of 5-(pyrrolidin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-ol (CID 117342288) is 5-(pyrrolidin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-ol.
What is the SMILES notation for 5-(pyrrolidin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-ol?
The canonical SMILES for 5-(pyrrolidin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-ol is Oc1ccc2c(c1CC1CCCN1)OCCO2.
What is the InChIKey of 5-(pyrrolidin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-ol?
The InChIKey is KSKMXVFJUAHUAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c15-11-3-4-12-13(17-7-6-16-12)10(11)8-9-2-1-5-14-9/h3-4,9,14-15H,1-2,5-8H2.
What are the key properties of 5-(pyrrolidin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-ol?
5-(pyrrolidin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-ol has a molecular weight of 235.28 g/mol, XLogP of 1.46, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(pyrrolidin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-ol is sourced from PubChem (CID 117342288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).