1-(1,3-benzodioxol-5-ylmethyl)-4-methylpiperazine

C13H18N2O2 — CID 763198

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-4-methylpiperazine
SMILESCN1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C13H18N2O2/c1-14-4-6-15(7-5-14)9-11-2-3-12-13(8-11)17-10-16-12/h2-3,8H,4-7,9-10H2,1H3
InChIKeyQCJDACRQEXDUKB-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.16
Rot. Bonds2

About 1-(1,3-benzodioxol-5-ylmethyl)-4-methylpiperazine

1-(1,3-benzodioxol-5-ylmethyl)-4-methylpiperazine (PubChem CID 763198) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-4-methylpiperazine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-4-methylpiperazine
PubChem CID763198
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-4-methylpiperazine
SMILESCN1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C13H18N2O2/c1-14-4-6-15(7-5-14)9-11-2-3-12-13(8-11)17-10-16-12/h2-3,8H,4-7,9-10H2,1H3
InChIKeyQCJDACRQEXDUKB-UHFFFAOYSA-N
XLogP1.16
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-methylpiperazine?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-methylpiperazine (CID 763198) is 1-(1,3-benzodioxol-5-ylmethyl)-4-methylpiperazine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-4-methylpiperazine?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-4-methylpiperazine is CN1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-4-methylpiperazine?
The InChIKey is QCJDACRQEXDUKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-14-4-6-15(7-5-14)9-11-2-3-12-13(8-11)17-10-16-12/h2-3,8H,4-7,9-10H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-4-methylpiperazine?
1-(1,3-benzodioxol-5-ylmethyl)-4-methylpiperazine has a molecular weight of 234.30 g/mol, XLogP of 1.16, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-4-methylpiperazine is sourced from PubChem (CID 763198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).