1-(1,3-benzodioxol-5-ylmethyl)-4-(2-methylpropyl)piperazine

C16H24N2O2 — CID 3043407

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-4-(2-methylpropyl)piperazine
SMILESCC(C)CN1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C16H24N2O2/c1-13(2)10-17-5-7-18(8-6-17)11-14-3-4-15-16(9-14)20-12-19-15/h3-4,9,13H,5-8,10-12H2,1-2H3
InChIKeyVWJJZYQGOKGMAT-UHFFFAOYSA-N
MW276.38 g/mol
LogP2.19
Rot. Bonds4

About 1-(1,3-benzodioxol-5-ylmethyl)-4-(2-methylpropyl)piperazine

1-(1,3-benzodioxol-5-ylmethyl)-4-(2-methylpropyl)piperazine (PubChem CID 3043407) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-4-(2-methylpropyl)piperazine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-4-(2-methylpropyl)piperazine
PubChem CID3043407
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-4-(2-methylpropyl)piperazine
SMILESCC(C)CN1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C16H24N2O2/c1-13(2)10-17-5-7-18(8-6-17)11-14-3-4-15-16(9-14)20-12-19-15/h3-4,9,13H,5-8,10-12H2,1-2H3
InChIKeyVWJJZYQGOKGMAT-UHFFFAOYSA-N
XLogP2.19
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.19
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-(2-methylpropyl)piperazine?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-(2-methylpropyl)piperazine (CID 3043407) is 1-(1,3-benzodioxol-5-ylmethyl)-4-(2-methylpropyl)piperazine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-4-(2-methylpropyl)piperazine?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-4-(2-methylpropyl)piperazine is CC(C)CN1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-4-(2-methylpropyl)piperazine?
The InChIKey is VWJJZYQGOKGMAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-13(2)10-17-5-7-18(8-6-17)11-14-3-4-15-16(9-14)20-12-19-15/h3-4,9,13H,5-8,10-12H2,1-2H3.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-4-(2-methylpropyl)piperazine?
1-(1,3-benzodioxol-5-ylmethyl)-4-(2-methylpropyl)piperazine has a molecular weight of 276.38 g/mol, XLogP of 2.19, 4 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-(2-methylpropyl)piperazine is sourced from PubChem (CID 3043407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).