(3R)-3-benzyl-1-azabicyclo[2.2.2]octane;ethane;toluene

C23H33N — CID 91106786

IUPAC(3R)-3-benzyl-1-azabicyclo[2.2.2]octane;ethane;toluene
SMILESCC.Cc1ccccc1.c1ccc(C[C@H]2CN3CCC2CC3)cc1
InChIInChI=1S/C14H19N.C7H8.C2H6/c1-2-4-12(5-3-1)10-14-11-15-8-6-13(14)7-9-15;1-7-5-3-2-4-6-7;1-2/h1-5,13-14H,6-11H2;2-6H,1H3;1-2H3/t14-;;/m0../s1
InChIKeyQYBHNRIICJNRNU-UTLKBRERSA-N
MW323.52 g/mol
LogP5.59
Rot. Bonds2

About (3R)-3-benzyl-1-azabicyclo[2.2.2]octane;ethane;toluene

(3R)-3-benzyl-1-azabicyclo[2.2.2]octane;ethane;toluene (PubChem CID 91106786) has the molecular formula C23H33N and a molecular weight of 323.52 g/mol. Its IUPAC name is (3R)-3-benzyl-1-azabicyclo[2.2.2]octane;ethane;toluene.

Molecular Properties

Compound Name(3R)-3-benzyl-1-azabicyclo[2.2.2]octane;ethane;toluene
PubChem CID91106786
Molecular FormulaC23H33N
Molecular Weight323.52 g/mol
Exact Mass323.26
IUPAC Name(3R)-3-benzyl-1-azabicyclo[2.2.2]octane;ethane;toluene
SMILESCC.Cc1ccccc1.c1ccc(C[C@H]2CN3CCC2CC3)cc1
InChIInChI=1S/C14H19N.C7H8.C2H6/c1-2-4-12(5-3-1)10-14-11-15-8-6-13(14)7-9-15;1-7-5-3-2-4-6-7;1-2/h1-5,13-14H,6-11H2;2-6H,1H3;1-2H3/t14-;;/m0../s1
InChIKeyQYBHNRIICJNRNU-UTLKBRERSA-N
XLogP5.59
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.52
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-benzyl-1-azabicyclo[2.2.2]octane;ethane;toluene?
The IUPAC name of (3R)-3-benzyl-1-azabicyclo[2.2.2]octane;ethane;toluene (CID 91106786) is (3R)-3-benzyl-1-azabicyclo[2.2.2]octane;ethane;toluene.
What is the SMILES notation for (3R)-3-benzyl-1-azabicyclo[2.2.2]octane;ethane;toluene?
The canonical SMILES for (3R)-3-benzyl-1-azabicyclo[2.2.2]octane;ethane;toluene is CC.Cc1ccccc1.c1ccc(C[C@H]2CN3CCC2CC3)cc1.
What is the InChIKey of (3R)-3-benzyl-1-azabicyclo[2.2.2]octane;ethane;toluene?
The InChIKey is QYBHNRIICJNRNU-UTLKBRERSA-N. The full InChI is InChI=1S/C14H19N.C7H8.C2H6/c1-2-4-12(5-3-1)10-14-11-15-8-6-13(14)7-9-15;1-7-5-3-2-4-6-7;1-2/h1-5,13-14H,6-11H2;2-6H,1H3;1-2H3/t14-;;/m0../s1.
What are the key properties of (3R)-3-benzyl-1-azabicyclo[2.2.2]octane;ethane;toluene?
(3R)-3-benzyl-1-azabicyclo[2.2.2]octane;ethane;toluene has a molecular weight of 323.52 g/mol, XLogP of 5.59, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-benzyl-1-azabicyclo[2.2.2]octane;ethane;toluene is sourced from PubChem (CID 91106786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).