3-[4-[(E)-2-phenylethenyl]phenoxy]-1-azabicyclo[2.2.2]octane;hydrochloride

C21H24ClNO — CID 18986077

IUPAC3-[4-[(E)-2-phenylethenyl]phenoxy]-1-azabicyclo[2.2.2]octane;hydrochloride
SMILESC(=C/c1ccc(OC2CN3CCC2CC3)cc1)\c1ccccc1.Cl
InChIInChI=1S/C21H23NO.ClH/c1-2-4-17(5-3-1)6-7-18-8-10-20(11-9-18)23-21-16-22-14-12-19(21)13-15-22;/h1-11,19,21H,12-16H2;1H/b7-6+;
InChIKeyYAOIIWVVCYANCJ-UHDJGPCESA-N
MW341.88 g/mol
LogP4.75
Rot. Bonds4

About 3-[4-[(E)-2-phenylethenyl]phenoxy]-1-azabicyclo[2.2.2]octane;hydrochloride

3-[4-[(E)-2-phenylethenyl]phenoxy]-1-azabicyclo[2.2.2]octane;hydrochloride (PubChem CID 18986077) has the molecular formula C21H24ClNO and a molecular weight of 341.88 g/mol. Its IUPAC name is 3-[4-[(E)-2-phenylethenyl]phenoxy]-1-azabicyclo[2.2.2]octane;hydrochloride.

Molecular Properties

Compound Name3-[4-[(E)-2-phenylethenyl]phenoxy]-1-azabicyclo[2.2.2]octane;hydrochloride
PubChem CID18986077
Molecular FormulaC21H24ClNO
Molecular Weight341.88 g/mol
Exact Mass341.15
IUPAC Name3-[4-[(E)-2-phenylethenyl]phenoxy]-1-azabicyclo[2.2.2]octane;hydrochloride
SMILESC(=C/c1ccc(OC2CN3CCC2CC3)cc1)\c1ccccc1.Cl
InChIInChI=1S/C21H23NO.ClH/c1-2-4-17(5-3-1)6-7-18-8-10-20(11-9-18)23-21-16-22-14-12-19(21)13-15-22;/h1-11,19,21H,12-16H2;1H/b7-6+;
InChIKeyYAOIIWVVCYANCJ-UHDJGPCESA-N
XLogP4.75
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.88
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[4-[(E)-2-phenylethenyl]phenoxy]-1-azabicyclo[2.2.2]octane;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(E)-2-phenylethenyl]phenoxy]-1-azabicyclo[2.2.2]octane;hydrochloride?
The IUPAC name of 3-[4-[(E)-2-phenylethenyl]phenoxy]-1-azabicyclo[2.2.2]octane;hydrochloride (CID 18986077) is 3-[4-[(E)-2-phenylethenyl]phenoxy]-1-azabicyclo[2.2.2]octane;hydrochloride.
What is the SMILES notation for 3-[4-[(E)-2-phenylethenyl]phenoxy]-1-azabicyclo[2.2.2]octane;hydrochloride?
The canonical SMILES for 3-[4-[(E)-2-phenylethenyl]phenoxy]-1-azabicyclo[2.2.2]octane;hydrochloride is C(=C/c1ccc(OC2CN3CCC2CC3)cc1)\c1ccccc1.Cl.
What is the InChIKey of 3-[4-[(E)-2-phenylethenyl]phenoxy]-1-azabicyclo[2.2.2]octane;hydrochloride?
The InChIKey is YAOIIWVVCYANCJ-UHDJGPCESA-N. The full InChI is InChI=1S/C21H23NO.ClH/c1-2-4-17(5-3-1)6-7-18-8-10-20(11-9-18)23-21-16-22-14-12-19(21)13-15-22;/h1-11,19,21H,12-16H2;1H/b7-6+;.
What are the key properties of 3-[4-[(E)-2-phenylethenyl]phenoxy]-1-azabicyclo[2.2.2]octane;hydrochloride?
3-[4-[(E)-2-phenylethenyl]phenoxy]-1-azabicyclo[2.2.2]octane;hydrochloride has a molecular weight of 341.88 g/mol, XLogP of 4.75, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(E)-2-phenylethenyl]phenoxy]-1-azabicyclo[2.2.2]octane;hydrochloride is sourced from PubChem (CID 18986077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).