2-benzyl-2-azabicyclo[2.2.2]oct-5-ene

C14H17N — CID 2776087

IUPAC2-benzyl-2-azabicyclo[2.2.2]oct-5-ene
SMILESC1=CC2CCC1CN2Cc1ccccc1
InChIInChI=1S/C14H17N/c1-2-4-12(5-3-1)10-15-11-13-6-8-14(15)9-7-13/h1-6,8,13-14H,7,9-11H2
InChIKeyXIJKPWGJZNKVHS-UHFFFAOYSA-N
MW199.30 g/mol
LogP2.84
Rot. Bonds2

About 2-benzyl-2-azabicyclo[2.2.2]oct-5-ene

2-benzyl-2-azabicyclo[2.2.2]oct-5-ene (PubChem CID 2776087) has the molecular formula C14H17N and a molecular weight of 199.30 g/mol. Its IUPAC name is 2-benzyl-2-azabicyclo[2.2.2]oct-5-ene.

Molecular Properties

Compound Name2-benzyl-2-azabicyclo[2.2.2]oct-5-ene
PubChem CID2776087
Molecular FormulaC14H17N
Molecular Weight199.30 g/mol
Exact Mass199.14
IUPAC Name2-benzyl-2-azabicyclo[2.2.2]oct-5-ene
SMILESC1=CC2CCC1CN2Cc1ccccc1
InChIInChI=1S/C14H17N/c1-2-4-12(5-3-1)10-15-11-13-6-8-14(15)9-7-13/h1-6,8,13-14H,7,9-11H2
InChIKeyXIJKPWGJZNKVHS-UHFFFAOYSA-N
XLogP2.84
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.30
LogP ≤ 52.84
H-Bond Donors ≤ 50
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-benzyl-2-azabicyclo[2.2.2]oct-5-ene?
The IUPAC name of 2-benzyl-2-azabicyclo[2.2.2]oct-5-ene (CID 2776087) is 2-benzyl-2-azabicyclo[2.2.2]oct-5-ene.
What is the SMILES notation for 2-benzyl-2-azabicyclo[2.2.2]oct-5-ene?
The canonical SMILES for 2-benzyl-2-azabicyclo[2.2.2]oct-5-ene is C1=CC2CCC1CN2Cc1ccccc1.
What is the InChIKey of 2-benzyl-2-azabicyclo[2.2.2]oct-5-ene?
The InChIKey is XIJKPWGJZNKVHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N/c1-2-4-12(5-3-1)10-15-11-13-6-8-14(15)9-7-13/h1-6,8,13-14H,7,9-11H2.
What are the key properties of 2-benzyl-2-azabicyclo[2.2.2]oct-5-ene?
2-benzyl-2-azabicyclo[2.2.2]oct-5-ene has a molecular weight of 199.30 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-2-azabicyclo[2.2.2]oct-5-ene is sourced from PubChem (CID 2776087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).