3-benzhydryl-1-azabicyclo[2.2.2]octane

C20H23N — CID 23169640

IUPAC3-benzhydryl-1-azabicyclo[2.2.2]octane
SMILESc1ccc(C(c2ccccc2)C2CN3CCC2CC3)cc1
InChIInChI=1S/C20H23N/c1-3-7-17(8-4-1)20(18-9-5-2-6-10-18)19-15-21-13-11-16(19)12-14-21/h1-10,16,19-20H,11-15H2
InChIKeySOAQDTZHQMIXOQ-UHFFFAOYSA-N
MW277.41 g/mol
LogP4.16
Rot. Bonds3

About 3-benzhydryl-1-azabicyclo[2.2.2]octane

3-benzhydryl-1-azabicyclo[2.2.2]octane (PubChem CID 23169640) has the molecular formula C20H23N and a molecular weight of 277.41 g/mol. Its IUPAC name is 3-benzhydryl-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name3-benzhydryl-1-azabicyclo[2.2.2]octane
PubChem CID23169640
Molecular FormulaC20H23N
Molecular Weight277.41 g/mol
Exact Mass277.18
IUPAC Name3-benzhydryl-1-azabicyclo[2.2.2]octane
SMILESc1ccc(C(c2ccccc2)C2CN3CCC2CC3)cc1
InChIInChI=1S/C20H23N/c1-3-7-17(8-4-1)20(18-9-5-2-6-10-18)19-15-21-13-11-16(19)12-14-21/h1-10,16,19-20H,11-15H2
InChIKeySOAQDTZHQMIXOQ-UHFFFAOYSA-N
XLogP4.16
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-benzhydryl-1-azabicyclo[2.2.2]octane?
The IUPAC name of 3-benzhydryl-1-azabicyclo[2.2.2]octane (CID 23169640) is 3-benzhydryl-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for 3-benzhydryl-1-azabicyclo[2.2.2]octane?
The canonical SMILES for 3-benzhydryl-1-azabicyclo[2.2.2]octane is c1ccc(C(c2ccccc2)C2CN3CCC2CC3)cc1.
What is the InChIKey of 3-benzhydryl-1-azabicyclo[2.2.2]octane?
The InChIKey is SOAQDTZHQMIXOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N/c1-3-7-17(8-4-1)20(18-9-5-2-6-10-18)19-15-21-13-11-16(19)12-14-21/h1-10,16,19-20H,11-15H2.
What are the key properties of 3-benzhydryl-1-azabicyclo[2.2.2]octane?
3-benzhydryl-1-azabicyclo[2.2.2]octane has a molecular weight of 277.41 g/mol, XLogP of 4.16, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzhydryl-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 23169640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).