6-chloro-5-(2-piperazin-1-ylethyl)-2,3-dihydro-1,4-benzodioxin-7-ol

C14H19ClN2O3 — CID 117481309

IUPAC6-chloro-5-(2-piperazin-1-ylethyl)-2,3-dihydro-1,4-benzodioxin-7-ol
SMILESOc1cc2c(c(CCN3CCNCC3)c1Cl)OCCO2
InChIInChI=1S/C14H19ClN2O3/c15-13-10(1-4-17-5-2-16-3-6-17)14-12(9-11(13)18)19-7-8-20-14/h9,16,18H,1-8H2
InChIKeyWFVAGZGBOGFOPV-UHFFFAOYSA-N
MW298.77 g/mol
LogP1.26
Rot. Bonds3

About 6-chloro-5-(2-piperazin-1-ylethyl)-2,3-dihydro-1,4-benzodioxin-7-ol

6-chloro-5-(2-piperazin-1-ylethyl)-2,3-dihydro-1,4-benzodioxin-7-ol (PubChem CID 117481309) has the molecular formula C14H19ClN2O3 and a molecular weight of 298.77 g/mol. Its IUPAC name is 6-chloro-5-(2-piperazin-1-ylethyl)-2,3-dihydro-1,4-benzodioxin-7-ol.

Molecular Properties

Compound Name6-chloro-5-(2-piperazin-1-ylethyl)-2,3-dihydro-1,4-benzodioxin-7-ol
PubChem CID117481309
Molecular FormulaC14H19ClN2O3
Molecular Weight298.77 g/mol
Exact Mass298.11
IUPAC Name6-chloro-5-(2-piperazin-1-ylethyl)-2,3-dihydro-1,4-benzodioxin-7-ol
SMILESOc1cc2c(c(CCN3CCNCC3)c1Cl)OCCO2
InChIInChI=1S/C14H19ClN2O3/c15-13-10(1-4-17-5-2-16-3-6-17)14-12(9-11(13)18)19-7-8-20-14/h9,16,18H,1-8H2
InChIKeyWFVAGZGBOGFOPV-UHFFFAOYSA-N
XLogP1.26
TPSA53.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-(piperazin-1-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117379256
1-[2-(7-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)ethyl]piperazine
CID 117446444
5-(4-aminobutyl)-6-chloro-2,3-dihydro-1,4-benzodioxin-7-ol
CID 117397732
1-[(5-chloro-7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]piperazine
CID 117454647
6-chloro-5-(piperidin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxin-7-ol
CID 117456202
4-chloro-3,5-dimethyl-2-(2-piperazin-1-ylethyl)phenol
CID 82265416
1-[(8-chloro-6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]piperazine
CID 117478248
5-[(1-aminocyclopropyl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxin-7-ol
CID 117392338
4-chloro-3-methyl-2-(2-piperazin-1-ylethyl)phenol
CID 117390237
1-[2-(7,8-dimethyl-2,3-dihydro-1,4-benzodioxin-5-yl)ethyl]piperazine
CID 117442959
6-chloro-5-(isocyanatomethyl)-2,3-dihydro-1,4-benzodioxin-7-ol
CID 117355985
2,3,5-trimethyl-4-(2-piperazin-1-ylethyl)phenol
CID 82266205

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-(2-piperazin-1-ylethyl)-2,3-dihydro-1,4-benzodioxin-7-ol?
The IUPAC name of 6-chloro-5-(2-piperazin-1-ylethyl)-2,3-dihydro-1,4-benzodioxin-7-ol (CID 117481309) is 6-chloro-5-(2-piperazin-1-ylethyl)-2,3-dihydro-1,4-benzodioxin-7-ol.
What is the SMILES notation for 6-chloro-5-(2-piperazin-1-ylethyl)-2,3-dihydro-1,4-benzodioxin-7-ol?
The canonical SMILES for 6-chloro-5-(2-piperazin-1-ylethyl)-2,3-dihydro-1,4-benzodioxin-7-ol is Oc1cc2c(c(CCN3CCNCC3)c1Cl)OCCO2.
What is the InChIKey of 6-chloro-5-(2-piperazin-1-ylethyl)-2,3-dihydro-1,4-benzodioxin-7-ol?
The InChIKey is WFVAGZGBOGFOPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O3/c15-13-10(1-4-17-5-2-16-3-6-17)14-12(9-11(13)18)19-7-8-20-14/h9,16,18H,1-8H2.
What are the key properties of 6-chloro-5-(2-piperazin-1-ylethyl)-2,3-dihydro-1,4-benzodioxin-7-ol?
6-chloro-5-(2-piperazin-1-ylethyl)-2,3-dihydro-1,4-benzodioxin-7-ol has a molecular weight of 298.77 g/mol, XLogP of 1.26, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-(2-piperazin-1-ylethyl)-2,3-dihydro-1,4-benzodioxin-7-ol is sourced from PubChem (CID 117481309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).