benzene;1,3-dimethyl-1,3-diazetidine;ethane

C26H52N2 — CID 167591443

IUPACbenzene;1,3-dimethyl-1,3-diazetidine;ethane
SMILESCC.CC.CC.CC.CC.CN1CN(C)C1.c1ccccc1.c1ccccc1
InChIInChI=1S/2C6H6.C4H10N2.5C2H6/c2*1-2-4-6-5-3-1;1-5-3-6(2)4-5;5*1-2/h2*1-6H;3-4H2,1-2H3;5*1-2H3
InChIKeyIMJFEVJVVZMCCO-UHFFFAOYSA-N
MW392.72 g/mol
LogP8.28
Rot. Bonds

About benzene;1,3-dimethyl-1,3-diazetidine;ethane

benzene;1,3-dimethyl-1,3-diazetidine;ethane (PubChem CID 167591443) has the molecular formula C26H52N2 and a molecular weight of 392.72 g/mol. Its IUPAC name is benzene;1,3-dimethyl-1,3-diazetidine;ethane.

Molecular Properties

Compound Namebenzene;1,3-dimethyl-1,3-diazetidine;ethane
PubChem CID167591443
Molecular FormulaC26H52N2
Molecular Weight392.72 g/mol
Exact Mass392.41
IUPAC Namebenzene;1,3-dimethyl-1,3-diazetidine;ethane
SMILESCC.CC.CC.CC.CC.CN1CN(C)C1.c1ccccc1.c1ccccc1
InChIInChI=1S/2C6H6.C4H10N2.5C2H6/c2*1-2-4-6-5-3-1;1-5-3-6(2)4-5;5*1-2/h2*1-6H;3-4H2,1-2H3;5*1-2H3
InChIKeyIMJFEVJVVZMCCO-UHFFFAOYSA-N
XLogP8.28
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.72
LogP ≤ 58.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of benzene;1,3-dimethyl-1,3-diazetidine;ethane?
The IUPAC name of benzene;1,3-dimethyl-1,3-diazetidine;ethane (CID 167591443) is benzene;1,3-dimethyl-1,3-diazetidine;ethane.
What is the SMILES notation for benzene;1,3-dimethyl-1,3-diazetidine;ethane?
The canonical SMILES for benzene;1,3-dimethyl-1,3-diazetidine;ethane is CC.CC.CC.CC.CC.CN1CN(C)C1.c1ccccc1.c1ccccc1.
What is the InChIKey of benzene;1,3-dimethyl-1,3-diazetidine;ethane?
The InChIKey is IMJFEVJVVZMCCO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H6.C4H10N2.5C2H6/c2*1-2-4-6-5-3-1;1-5-3-6(2)4-5;5*1-2/h2*1-6H;3-4H2,1-2H3;5*1-2H3.
What are the key properties of benzene;1,3-dimethyl-1,3-diazetidine;ethane?
benzene;1,3-dimethyl-1,3-diazetidine;ethane has a molecular weight of 392.72 g/mol, XLogP of 8.28, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;1,3-dimethyl-1,3-diazetidine;ethane is sourced from PubChem (CID 167591443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).