1-(4H-1,3-benzodioxin-6-ylmethyl)piperazine

C13H18N2O2 — CID 57288716

IUPAC1-(4H-1,3-benzodioxin-6-ylmethyl)piperazine
SMILESc1cc2c(cc1CN1CCNCC1)COCO2
InChIInChI=1S/C13H18N2O2/c1-2-13-12(9-16-10-17-13)7-11(1)8-15-5-3-14-4-6-15/h1-2,7,14H,3-6,8-10H2
InChIKeyVXLYCEKRQBJFJP-UHFFFAOYSA-N
MW234.30 g/mol
LogP0.96
Rot. Bonds2

About 1-(4H-1,3-benzodioxin-6-ylmethyl)piperazine

1-(4H-1,3-benzodioxin-6-ylmethyl)piperazine (PubChem CID 57288716) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 1-(4H-1,3-benzodioxin-6-ylmethyl)piperazine.

Molecular Properties

Compound Name1-(4H-1,3-benzodioxin-6-ylmethyl)piperazine
PubChem CID57288716
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name1-(4H-1,3-benzodioxin-6-ylmethyl)piperazine
SMILESc1cc2c(cc1CN1CCNCC1)COCO2
InChIInChI=1S/C13H18N2O2/c1-2-13-12(9-16-10-17-13)7-11(1)8-15-5-3-14-4-6-15/h1-2,7,14H,3-6,8-10H2
InChIKeyVXLYCEKRQBJFJP-UHFFFAOYSA-N
XLogP0.96
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 22326733
3-(piperazin-1-ylmethyl)-5,7-dihydrofuro[3,4-b]pyridine
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1-[(4-ethyl-3-fluorophenyl)methyl]piperazine
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1-(3,4-dihydro-2H-thiochromen-7-ylmethyl)piperazine
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1-[(3-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]piperazine
CID 117203737
7-(piperazin-1-ylmethyl)-1,2,3,4-tetrahydroquinoline
CID 82263603
1-(1,3-benzodioxol-5-ylmethyl)azepane
CID 765340
1-(1,3-benzodioxol-5-ylmethyl)piperazine;1-[3-(trifluoromethyl)phenyl]piperazine
CID 69265323
1-[(2-phenyl-1,3-benzodioxol-5-yl)methyl]piperazine
CID 54009487
1-[(3-chloro-4-methylphenyl)methyl]piperazine
CID 63195406
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CID 117203229

Frequently Asked Questions

What is the IUPAC name of 1-(4H-1,3-benzodioxin-6-ylmethyl)piperazine?
The IUPAC name of 1-(4H-1,3-benzodioxin-6-ylmethyl)piperazine (CID 57288716) is 1-(4H-1,3-benzodioxin-6-ylmethyl)piperazine.
What is the SMILES notation for 1-(4H-1,3-benzodioxin-6-ylmethyl)piperazine?
The canonical SMILES for 1-(4H-1,3-benzodioxin-6-ylmethyl)piperazine is c1cc2c(cc1CN1CCNCC1)COCO2.
What is the InChIKey of 1-(4H-1,3-benzodioxin-6-ylmethyl)piperazine?
The InChIKey is VXLYCEKRQBJFJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-2-13-12(9-16-10-17-13)7-11(1)8-15-5-3-14-4-6-15/h1-2,7,14H,3-6,8-10H2.
What are the key properties of 1-(4H-1,3-benzodioxin-6-ylmethyl)piperazine?
1-(4H-1,3-benzodioxin-6-ylmethyl)piperazine has a molecular weight of 234.30 g/mol, XLogP of 0.96, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4H-1,3-benzodioxin-6-ylmethyl)piperazine is sourced from PubChem (CID 57288716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).