1-(1,3-benzodioxol-5-yl)-3-methylpiperazine

C12H16N2O2 — CID 64924040

IUPAC1-(1,3-benzodioxol-5-yl)-3-methylpiperazine
SMILESCC1CN(c2ccc3c(c2)OCO3)CCN1
InChIInChI=1S/C12H16N2O2/c1-9-7-14(5-4-13-9)10-2-3-11-12(6-10)16-8-15-11/h2-3,6,9,13H,4-5,7-8H2,1H3
InChIKeyTYWKQAWMSGEMIW-UHFFFAOYSA-N
MW220.27 g/mol
LogP1.21
Rot. Bonds1

About 1-(1,3-benzodioxol-5-yl)-3-methylpiperazine

1-(1,3-benzodioxol-5-yl)-3-methylpiperazine (PubChem CID 64924040) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-methylpiperazine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-methylpiperazine
PubChem CID64924040
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-methylpiperazine
SMILESCC1CN(c2ccc3c(c2)OCO3)CCN1
InChIInChI=1S/C12H16N2O2/c1-9-7-14(5-4-13-9)10-2-3-11-12(6-10)16-8-15-11/h2-3,6,9,13H,4-5,7-8H2,1H3
InChIKeyTYWKQAWMSGEMIW-UHFFFAOYSA-N
XLogP1.21
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-methylpiperazine?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-methylpiperazine (CID 64924040) is 1-(1,3-benzodioxol-5-yl)-3-methylpiperazine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-methylpiperazine?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-methylpiperazine is CC1CN(c2ccc3c(c2)OCO3)CCN1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-methylpiperazine?
The InChIKey is TYWKQAWMSGEMIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-9-7-14(5-4-13-9)10-2-3-11-12(6-10)16-8-15-11/h2-3,6,9,13H,4-5,7-8H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-methylpiperazine?
1-(1,3-benzodioxol-5-yl)-3-methylpiperazine has a molecular weight of 220.27 g/mol, XLogP of 1.21, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-methylpiperazine is sourced from PubChem (CID 64924040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).