2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethanamine

C14H21N3O2 — CID 22692370

IUPAC2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethanamine
SMILESCN1CCN(C(CN)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C14H21N3O2/c1-16-4-6-17(7-5-16)12(9-15)11-2-3-13-14(8-11)19-10-18-13/h2-3,8,12H,4-7,9-10,15H2,1H3
InChIKeyNQPVWMBSMQXOSH-UHFFFAOYSA-N
MW263.34 g/mol
LogP0.66
Rot. Bonds3

About 2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethanamine

2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethanamine (PubChem CID 22692370) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethanamine.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethanamine
PubChem CID22692370
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethanamine
SMILESCN1CCN(C(CN)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C14H21N3O2/c1-16-4-6-17(7-5-16)12(9-15)11-2-3-13-14(8-11)19-10-18-13/h2-3,8,12H,4-7,9-10,15H2,1H3
InChIKeyNQPVWMBSMQXOSH-UHFFFAOYSA-N
XLogP0.66
TPSA50.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethanamine?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethanamine (CID 22692370) is 2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethanamine.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethanamine?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethanamine is CN1CCN(C(CN)c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethanamine?
The InChIKey is NQPVWMBSMQXOSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-16-4-6-17(7-5-16)12(9-15)11-2-3-13-14(8-11)19-10-18-13/h2-3,8,12H,4-7,9-10,15H2,1H3.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethanamine?
2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethanamine has a molecular weight of 263.34 g/mol, XLogP of 0.66, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethanamine is sourced from PubChem (CID 22692370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).