3-(4-phenylmethoxyphenyl)-1-azabicyclo[2.2.2]oct-2-ene

C20H21NO — CID 23653492

IUPAC3-(4-phenylmethoxyphenyl)-1-azabicyclo[2.2.2]oct-2-ene
SMILESC1=C(c2ccc(OCc3ccccc3)cc2)C2CCN1CC2
InChIInChI=1S/C20H21NO/c1-2-4-16(5-3-1)15-22-19-8-6-17(7-9-19)20-14-21-12-10-18(20)11-13-21/h1-9,14,18H,10-13,15H2
InChIKeyOKNMXSHKBLYYKN-UHFFFAOYSA-N
MW291.39 g/mol
LogP4.33
Rot. Bonds4

About 3-(4-phenylmethoxyphenyl)-1-azabicyclo[2.2.2]oct-2-ene

3-(4-phenylmethoxyphenyl)-1-azabicyclo[2.2.2]oct-2-ene (PubChem CID 23653492) has the molecular formula C20H21NO and a molecular weight of 291.39 g/mol. Its IUPAC name is 3-(4-phenylmethoxyphenyl)-1-azabicyclo[2.2.2]oct-2-ene.

Molecular Properties

Compound Name3-(4-phenylmethoxyphenyl)-1-azabicyclo[2.2.2]oct-2-ene
PubChem CID23653492
Molecular FormulaC20H21NO
Molecular Weight291.39 g/mol
Exact Mass291.16
IUPAC Name3-(4-phenylmethoxyphenyl)-1-azabicyclo[2.2.2]oct-2-ene
SMILESC1=C(c2ccc(OCc3ccccc3)cc2)C2CCN1CC2
InChIInChI=1S/C20H21NO/c1-2-4-16(5-3-1)15-22-19-8-6-17(7-9-19)20-14-21-12-10-18(20)11-13-21/h1-9,14,18H,10-13,15H2
InChIKeyOKNMXSHKBLYYKN-UHFFFAOYSA-N
XLogP4.33
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-phenylmethoxyphenyl)-1-azabicyclo[2.2.2]oct-2-ene?
The IUPAC name of 3-(4-phenylmethoxyphenyl)-1-azabicyclo[2.2.2]oct-2-ene (CID 23653492) is 3-(4-phenylmethoxyphenyl)-1-azabicyclo[2.2.2]oct-2-ene.
What is the SMILES notation for 3-(4-phenylmethoxyphenyl)-1-azabicyclo[2.2.2]oct-2-ene?
The canonical SMILES for 3-(4-phenylmethoxyphenyl)-1-azabicyclo[2.2.2]oct-2-ene is C1=C(c2ccc(OCc3ccccc3)cc2)C2CCN1CC2.
What is the InChIKey of 3-(4-phenylmethoxyphenyl)-1-azabicyclo[2.2.2]oct-2-ene?
The InChIKey is OKNMXSHKBLYYKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO/c1-2-4-16(5-3-1)15-22-19-8-6-17(7-9-19)20-14-21-12-10-18(20)11-13-21/h1-9,14,18H,10-13,15H2.
What are the key properties of 3-(4-phenylmethoxyphenyl)-1-azabicyclo[2.2.2]oct-2-ene?
3-(4-phenylmethoxyphenyl)-1-azabicyclo[2.2.2]oct-2-ene has a molecular weight of 291.39 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-phenylmethoxyphenyl)-1-azabicyclo[2.2.2]oct-2-ene is sourced from PubChem (CID 23653492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).