2-methyl-5-[(E)-2-methylbut-2-enyl]-2,5-diazabicyclo[2.2.1]heptane

C11H20N2 — CID 130242824

IUPAC2-methyl-5-[(E)-2-methylbut-2-enyl]-2,5-diazabicyclo[2.2.1]heptane
SMILESC/C=C(\C)CN1CC2CC1CN2C
InChIInChI=1S/C11H20N2/c1-4-9(2)6-13-8-10-5-11(13)7-12(10)3/h4,10-11H,5-8H2,1-3H3/b9-4+
InChIKeyVSSCYXMCSQXJTE-RUDMXATFSA-N
MW180.30 g/mol
LogP1.34
Rot. Bonds2

About 2-methyl-5-[(E)-2-methylbut-2-enyl]-2,5-diazabicyclo[2.2.1]heptane

2-methyl-5-[(E)-2-methylbut-2-enyl]-2,5-diazabicyclo[2.2.1]heptane (PubChem CID 130242824) has the molecular formula C11H20N2 and a molecular weight of 180.30 g/mol. Its IUPAC name is 2-methyl-5-[(E)-2-methylbut-2-enyl]-2,5-diazabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-methyl-5-[(E)-2-methylbut-2-enyl]-2,5-diazabicyclo[2.2.1]heptane
PubChem CID130242824
Molecular FormulaC11H20N2
Molecular Weight180.30 g/mol
Exact Mass180.16
IUPAC Name2-methyl-5-[(E)-2-methylbut-2-enyl]-2,5-diazabicyclo[2.2.1]heptane
SMILESC/C=C(\C)CN1CC2CC1CN2C
InChIInChI=1S/C11H20N2/c1-4-9(2)6-13-8-10-5-11(13)7-12(10)3/h4,10-11H,5-8H2,1-3H3/b9-4+
InChIKeyVSSCYXMCSQXJTE-RUDMXATFSA-N
XLogP1.34
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.30
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(E)-2-methylbut-2-enyl]-2,5-diazabicyclo[2.2.1]heptane?
The IUPAC name of 2-methyl-5-[(E)-2-methylbut-2-enyl]-2,5-diazabicyclo[2.2.1]heptane (CID 130242824) is 2-methyl-5-[(E)-2-methylbut-2-enyl]-2,5-diazabicyclo[2.2.1]heptane.
What is the SMILES notation for 2-methyl-5-[(E)-2-methylbut-2-enyl]-2,5-diazabicyclo[2.2.1]heptane?
The canonical SMILES for 2-methyl-5-[(E)-2-methylbut-2-enyl]-2,5-diazabicyclo[2.2.1]heptane is C/C=C(\C)CN1CC2CC1CN2C.
What is the InChIKey of 2-methyl-5-[(E)-2-methylbut-2-enyl]-2,5-diazabicyclo[2.2.1]heptane?
The InChIKey is VSSCYXMCSQXJTE-RUDMXATFSA-N. The full InChI is InChI=1S/C11H20N2/c1-4-9(2)6-13-8-10-5-11(13)7-12(10)3/h4,10-11H,5-8H2,1-3H3/b9-4+.
What are the key properties of 2-methyl-5-[(E)-2-methylbut-2-enyl]-2,5-diazabicyclo[2.2.1]heptane?
2-methyl-5-[(E)-2-methylbut-2-enyl]-2,5-diazabicyclo[2.2.1]heptane has a molecular weight of 180.30 g/mol, XLogP of 1.34, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(E)-2-methylbut-2-enyl]-2,5-diazabicyclo[2.2.1]heptane is sourced from PubChem (CID 130242824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).