3,4-diphenyl-1-azabicyclo[2.2.2]octane;hydrochloride

C19H22ClN — CID 3055749

IUPAC3,4-diphenyl-1-azabicyclo[2.2.2]octane;hydrochloride
SMILESCl.c1ccc(C2CN3CCC2(c2ccccc2)CC3)cc1
InChIInChI=1S/C19H21N.ClH/c1-3-7-16(8-4-1)18-15-20-13-11-19(18,12-14-20)17-9-5-2-6-10-17;/h1-10,18H,11-15H2;1H
InChIKeyODQUYWKKXZFNEJ-UHFFFAOYSA-N
MW299.85 g/mol
LogP4.24
Rot. Bonds2

About 3,4-diphenyl-1-azabicyclo[2.2.2]octane;hydrochloride

3,4-diphenyl-1-azabicyclo[2.2.2]octane;hydrochloride (PubChem CID 3055749) has the molecular formula C19H22ClN and a molecular weight of 299.85 g/mol. Its IUPAC name is 3,4-diphenyl-1-azabicyclo[2.2.2]octane;hydrochloride.

Molecular Properties

Compound Name3,4-diphenyl-1-azabicyclo[2.2.2]octane;hydrochloride
PubChem CID3055749
Molecular FormulaC19H22ClN
Molecular Weight299.85 g/mol
Exact Mass299.14
IUPAC Name3,4-diphenyl-1-azabicyclo[2.2.2]octane;hydrochloride
SMILESCl.c1ccc(C2CN3CCC2(c2ccccc2)CC3)cc1
InChIInChI=1S/C19H21N.ClH/c1-3-7-16(8-4-1)18-15-20-13-11-19(18,12-14-20)17-9-5-2-6-10-17;/h1-10,18H,11-15H2;1H
InChIKeyODQUYWKKXZFNEJ-UHFFFAOYSA-N
XLogP4.24
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.85
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,4-diphenyl-1-azabicyclo[2.2.2]octane;hydrochloride?
The IUPAC name of 3,4-diphenyl-1-azabicyclo[2.2.2]octane;hydrochloride (CID 3055749) is 3,4-diphenyl-1-azabicyclo[2.2.2]octane;hydrochloride.
What is the SMILES notation for 3,4-diphenyl-1-azabicyclo[2.2.2]octane;hydrochloride?
The canonical SMILES for 3,4-diphenyl-1-azabicyclo[2.2.2]octane;hydrochloride is Cl.c1ccc(C2CN3CCC2(c2ccccc2)CC3)cc1.
What is the InChIKey of 3,4-diphenyl-1-azabicyclo[2.2.2]octane;hydrochloride?
The InChIKey is ODQUYWKKXZFNEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N.ClH/c1-3-7-16(8-4-1)18-15-20-13-11-19(18,12-14-20)17-9-5-2-6-10-17;/h1-10,18H,11-15H2;1H.
What are the key properties of 3,4-diphenyl-1-azabicyclo[2.2.2]octane;hydrochloride?
3,4-diphenyl-1-azabicyclo[2.2.2]octane;hydrochloride has a molecular weight of 299.85 g/mol, XLogP of 4.24, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diphenyl-1-azabicyclo[2.2.2]octane;hydrochloride is sourced from PubChem (CID 3055749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).