1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)methyl]piperazine

C13H17ClN2O2 — CID 117425558

IUPAC1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)methyl]piperazine
SMILESClc1ccc(CN2CCNCC2)c2c1OCCO2
InChIInChI=1S/C13H17ClN2O2/c14-11-2-1-10(9-16-5-3-15-4-6-16)12-13(11)18-8-7-17-12/h1-2,15H,3-9H2
InChIKeyACWWFTSJKBRFNC-UHFFFAOYSA-N
MW268.74 g/mol
LogP1.52
Rot. Bonds2

About 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)methyl]piperazine

1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)methyl]piperazine (PubChem CID 117425558) has the molecular formula C13H17ClN2O2 and a molecular weight of 268.74 g/mol. Its IUPAC name is 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)methyl]piperazine.

Molecular Properties

Compound Name1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)methyl]piperazine
PubChem CID117425558
Molecular FormulaC13H17ClN2O2
Molecular Weight268.74 g/mol
Exact Mass268.10
IUPAC Name1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)methyl]piperazine
SMILESClc1ccc(CN2CCNCC2)c2c1OCCO2
InChIInChI=1S/C13H17ClN2O2/c14-11-2-1-10(9-16-5-3-15-4-6-16)12-13(11)18-8-7-17-12/h1-2,15H,3-9H2
InChIKeyACWWFTSJKBRFNC-UHFFFAOYSA-N
XLogP1.52
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.74
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(7-chloro-1,3-benzodioxol-4-yl)methyl]piperazine
CID 117390064
8-(piperazin-1-ylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde
CID 117410428
3-chloro-6-(piperazin-1-ylmethyl)benzene-1,2-diol
CID 117358874
1-[(7-chloro-4-ethyl-1,3-benzodioxol-5-yl)methyl]piperazine
CID 117454652
1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperazine
CID 23289937
1-[(5,6-dimethyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperazine
CID 117410914
1-[(8-chloro-6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]piperazine
CID 117478248
1-[(5-chloro-7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]piperazine
CID 117454647
1-[2-[5-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-8-yl]ethyl]piperazine
CID 117472279
1-[2-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]piperazine
CID 117492854
1-[(2-chloro-4-methoxyphenyl)methyl]piperazine
CID 5037695
1-[(7-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]piperazine
CID 117410722

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)methyl]piperazine?
The IUPAC name of 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)methyl]piperazine (CID 117425558) is 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)methyl]piperazine.
What is the SMILES notation for 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)methyl]piperazine?
The canonical SMILES for 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)methyl]piperazine is Clc1ccc(CN2CCNCC2)c2c1OCCO2.
What is the InChIKey of 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)methyl]piperazine?
The InChIKey is ACWWFTSJKBRFNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O2/c14-11-2-1-10(9-16-5-3-15-4-6-16)12-13(11)18-8-7-17-12/h1-2,15H,3-9H2.
What are the key properties of 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)methyl]piperazine?
1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)methyl]piperazine has a molecular weight of 268.74 g/mol, XLogP of 1.52, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)methyl]piperazine is sourced from PubChem (CID 117425558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).