benzene;1-(oxiran-2-ylmethyl)piperazine

C13H20N2O — CID 174594870

IUPACbenzene;1-(oxiran-2-ylmethyl)piperazine
SMILESC1CN(CC2CO2)CCN1.c1ccccc1
InChIInChI=1S/C7H14N2O.C6H6/c1-3-9(4-2-8-1)5-7-6-10-7;1-2-4-6-5-3-1/h7-8H,1-6H2;1-6H
InChIKeyZKSLQSLUDNTEMX-UHFFFAOYSA-N
MW220.32 g/mol
LogP0.98
Rot. Bonds2

About benzene;1-(oxiran-2-ylmethyl)piperazine

benzene;1-(oxiran-2-ylmethyl)piperazine (PubChem CID 174594870) has the molecular formula C13H20N2O and a molecular weight of 220.32 g/mol. Its IUPAC name is benzene;1-(oxiran-2-ylmethyl)piperazine.

Molecular Properties

Compound Namebenzene;1-(oxiran-2-ylmethyl)piperazine
PubChem CID174594870
Molecular FormulaC13H20N2O
Molecular Weight220.32 g/mol
Exact Mass220.16
IUPAC Namebenzene;1-(oxiran-2-ylmethyl)piperazine
SMILESC1CN(CC2CO2)CCN1.c1ccccc1
InChIInChI=1S/C7H14N2O.C6H6/c1-3-9(4-2-8-1)5-7-6-10-7;1-2-4-6-5-3-1/h7-8H,1-6H2;1-6H
InChIKeyZKSLQSLUDNTEMX-UHFFFAOYSA-N
XLogP0.98
TPSA27.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzene;1-(oxiran-2-ylmethyl)piperazine?
The IUPAC name of benzene;1-(oxiran-2-ylmethyl)piperazine (CID 174594870) is benzene;1-(oxiran-2-ylmethyl)piperazine.
What is the SMILES notation for benzene;1-(oxiran-2-ylmethyl)piperazine?
The canonical SMILES for benzene;1-(oxiran-2-ylmethyl)piperazine is C1CN(CC2CO2)CCN1.c1ccccc1.
What is the InChIKey of benzene;1-(oxiran-2-ylmethyl)piperazine?
The InChIKey is ZKSLQSLUDNTEMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2O.C6H6/c1-3-9(4-2-8-1)5-7-6-10-7;1-2-4-6-5-3-1/h7-8H,1-6H2;1-6H.
What are the key properties of benzene;1-(oxiran-2-ylmethyl)piperazine?
benzene;1-(oxiran-2-ylmethyl)piperazine has a molecular weight of 220.32 g/mol, XLogP of 0.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;1-(oxiran-2-ylmethyl)piperazine is sourced from PubChem (CID 174594870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).