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

C13H18N2O3 — CID 117379256

IUPAC5-(piperazin-1-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-ol
SMILESOc1ccc2c(c1CN1CCNCC1)OCCO2
InChIInChI=1S/C13H18N2O3/c16-11-1-2-12-13(18-8-7-17-12)10(11)9-15-5-3-14-4-6-15/h1-2,14,16H,3-9H2
InChIKeyVLTSTJCJSDVNSH-UHFFFAOYSA-N
MW250.30 g/mol
LogP0.57
Rot. Bonds2

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

5-(piperazin-1-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-ol (PubChem CID 117379256) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 5-(piperazin-1-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-ol.

Molecular Properties

Compound Name5-(piperazin-1-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-ol
PubChem CID117379256
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name5-(piperazin-1-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-ol
SMILESOc1ccc2c(c1CN1CCNCC1)OCCO2
InChIInChI=1S/C13H18N2O3/c16-11-1-2-12-13(18-8-7-17-12)10(11)9-15-5-3-14-4-6-15/h1-2,14,16H,3-9H2
InChIKeyVLTSTJCJSDVNSH-UHFFFAOYSA-N
XLogP0.57
TPSA53.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

6-chloro-5-(2-piperazin-1-ylethyl)-2,3-dihydro-1,4-benzodioxin-7-ol
CID 117481309
1-[(5-chloro-7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]piperazine
CID 117454647
3-chloro-4-methyl-2-(piperazin-1-ylmethyl)phenol
CID 84800713
1-[(8-chloro-6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]piperazine
CID 117478248
5-(pyrrolidin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117342288
1-[(5,6-dimethyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperazine
CID 117410914
4-(piperazin-1-ylmethyl)benzene-1,2,3-triol
CID 12900434
8-(piperazin-1-ylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde
CID 117410428
2-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenol
CID 84710181
1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)methyl]piperazine
CID 117425558
1-[(7-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]piperazine
CID 117410722
3',6'-dihydroxy-4'-(piperazin-1-ylmethyl)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 19609090

Frequently Asked Questions

What is the IUPAC name of 5-(piperazin-1-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-ol?
The IUPAC name of 5-(piperazin-1-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-ol (CID 117379256) is 5-(piperazin-1-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-ol.
What is the SMILES notation for 5-(piperazin-1-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-ol?
The canonical SMILES for 5-(piperazin-1-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-ol is Oc1ccc2c(c1CN1CCNCC1)OCCO2.
What is the InChIKey of 5-(piperazin-1-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-ol?
The InChIKey is VLTSTJCJSDVNSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c16-11-1-2-12-13(18-8-7-17-12)10(11)9-15-5-3-14-4-6-15/h1-2,14,16H,3-9H2.
What are the key properties of 5-(piperazin-1-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-ol?
5-(piperazin-1-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-ol has a molecular weight of 250.30 g/mol, XLogP of 0.57, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(piperazin-1-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-ol is sourced from PubChem (CID 117379256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).