2-bicyclo[2.2.2]oct-2-enylmethanamine

C9H15N — CID 142133548

IUPAC2-bicyclo[2.2.2]oct-2-enylmethanamine
SMILESNCC1=CC2CCC1CC2
InChIInChI=1S/C9H15N/c10-6-9-5-7-1-3-8(9)4-2-7/h5,7-8H,1-4,6,10H2
InChIKeyCVIJSKQRBZBSIA-UHFFFAOYSA-N
MW137.23 g/mol
LogP1.69
Rot. Bonds1

About 2-bicyclo[2.2.2]oct-2-enylmethanamine

2-bicyclo[2.2.2]oct-2-enylmethanamine (PubChem CID 142133548) has the molecular formula C9H15N and a molecular weight of 137.23 g/mol. Its IUPAC name is 2-bicyclo[2.2.2]oct-2-enylmethanamine.

Molecular Properties

Compound Name2-bicyclo[2.2.2]oct-2-enylmethanamine
PubChem CID142133548
Molecular FormulaC9H15N
Molecular Weight137.23 g/mol
Exact Mass137.12
IUPAC Name2-bicyclo[2.2.2]oct-2-enylmethanamine
SMILESNCC1=CC2CCC1CC2
InChIInChI=1S/C9H15N/c10-6-9-5-7-1-3-8(9)4-2-7/h5,7-8H,1-4,6,10H2
InChIKeyCVIJSKQRBZBSIA-UHFFFAOYSA-N
XLogP1.69
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.23
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-bicyclo[2.2.2]oct-2-enylmethanamine?
The IUPAC name of 2-bicyclo[2.2.2]oct-2-enylmethanamine (CID 142133548) is 2-bicyclo[2.2.2]oct-2-enylmethanamine.
What is the SMILES notation for 2-bicyclo[2.2.2]oct-2-enylmethanamine?
The canonical SMILES for 2-bicyclo[2.2.2]oct-2-enylmethanamine is NCC1=CC2CCC1CC2.
What is the InChIKey of 2-bicyclo[2.2.2]oct-2-enylmethanamine?
The InChIKey is CVIJSKQRBZBSIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N/c10-6-9-5-7-1-3-8(9)4-2-7/h5,7-8H,1-4,6,10H2.
What are the key properties of 2-bicyclo[2.2.2]oct-2-enylmethanamine?
2-bicyclo[2.2.2]oct-2-enylmethanamine has a molecular weight of 137.23 g/mol, XLogP of 1.69, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bicyclo[2.2.2]oct-2-enylmethanamine is sourced from PubChem (CID 142133548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).