3-benzylidene-1-azabicyclo[2.2.2]octane

C14H17N — CID 541530

IUPAC3-benzylidene-1-azabicyclo[2.2.2]octane
SMILESC(=C1CN2CCC1CC2)c1ccccc1
InChIInChI=1S/C14H17N/c1-2-4-12(5-3-1)10-14-11-15-8-6-13(14)7-9-15/h1-5,10,13H,6-9,11H2
InChIKeyULHUYFVJQMXTQV-UHFFFAOYSA-N
MW199.30 g/mol
LogP2.80
Rot. Bonds1

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

3-benzylidene-1-azabicyclo[2.2.2]octane (PubChem CID 541530) has the molecular formula C14H17N and a molecular weight of 199.30 g/mol. Its IUPAC name is 3-benzylidene-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name3-benzylidene-1-azabicyclo[2.2.2]octane
PubChem CID541530
Molecular FormulaC14H17N
Molecular Weight199.30 g/mol
Exact Mass199.14
IUPAC Name3-benzylidene-1-azabicyclo[2.2.2]octane
SMILESC(=C1CN2CCC1CC2)c1ccccc1
InChIInChI=1S/C14H17N/c1-2-4-12(5-3-1)10-14-11-15-8-6-13(14)7-9-15/h1-5,10,13H,6-9,11H2
InChIKeyULHUYFVJQMXTQV-UHFFFAOYSA-N
XLogP2.80
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.30
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(2E,5E)-2,5-dibenzylidenecyclopentan-1-ol
CID 12642987
(2E)-2-benzylidene-1-azabicyclo[2.2.2]octan-3-one;hydrochloride
CID 54606660
9-benzylidene-1,2,3,4,6,7,8,9a-octahydroquinolizine
CID 150295309
2-benzylidene-1-azabicyclo[2.2.1]heptan-3-one
CID 54069324
(NE)-N-[(2E)-2-benzylidene-1-azabicyclo[2.2.2]octan-3-ylidene]hydroxylamine
CID 6326531
(1E)-1-benzylidene-5,6,7,8-tetrahydropyrrolizin-3-one
CID 12032725
N-(1-azabicyclo[2.2.2]octan-3-ylideneamino)aniline
CID 4230520
(4Z)-4-benzylidene-3-methylidene-2-phenyloxolane
CID 24975514
(8E)-8-benzylidene-2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene
CID 13164040
(1E)-1-(1-azabicyclo[2.2.2]octan-3-ylidene)butan-2-one
CID 10607439
(3E,7E)-3,7-dibenzylidenebicyclo[3.3.1]nonane-2,6-dione
CID 15315265
(3-methyl-2-nitrosocyclohexylidene)methylbenzene
CID 57234852

Frequently Asked Questions

What is the IUPAC name of 3-benzylidene-1-azabicyclo[2.2.2]octane?
The IUPAC name of 3-benzylidene-1-azabicyclo[2.2.2]octane (CID 541530) is 3-benzylidene-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for 3-benzylidene-1-azabicyclo[2.2.2]octane?
The canonical SMILES for 3-benzylidene-1-azabicyclo[2.2.2]octane is C(=C1CN2CCC1CC2)c1ccccc1.
What is the InChIKey of 3-benzylidene-1-azabicyclo[2.2.2]octane?
The InChIKey is ULHUYFVJQMXTQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N/c1-2-4-12(5-3-1)10-14-11-15-8-6-13(14)7-9-15/h1-5,10,13H,6-9,11H2.
What are the key properties of 3-benzylidene-1-azabicyclo[2.2.2]octane?
3-benzylidene-1-azabicyclo[2.2.2]octane has a molecular weight of 199.30 g/mol, XLogP of 2.80, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylidene-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 541530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).