N-phenyl-1-azabicyclo[2.2.2]octan-3-imine

C13H16N2 — CID 13228009

IUPACN-phenyl-1-azabicyclo[2.2.2]octan-3-imine
SMILESc1ccc(/N=C2\CN3CCC2CC3)cc1
InChIInChI=1S/C13H16N2/c1-2-4-12(5-3-1)14-13-10-15-8-6-11(13)7-9-15/h1-5,11H,6-10H2/b14-13+
InChIKeyNMJSGWSXOOGKIW-BUHFOSPRSA-N
MW200.29 g/mol
LogP2.48
Rot. Bonds1

About N-phenyl-1-azabicyclo[2.2.2]octan-3-imine

N-phenyl-1-azabicyclo[2.2.2]octan-3-imine (PubChem CID 13228009) has the molecular formula C13H16N2 and a molecular weight of 200.29 g/mol. Its IUPAC name is N-phenyl-1-azabicyclo[2.2.2]octan-3-imine.

Molecular Properties

Compound NameN-phenyl-1-azabicyclo[2.2.2]octan-3-imine
PubChem CID13228009
Molecular FormulaC13H16N2
Molecular Weight200.29 g/mol
Exact Mass200.13
IUPAC NameN-phenyl-1-azabicyclo[2.2.2]octan-3-imine
SMILESc1ccc(/N=C2\CN3CCC2CC3)cc1
InChIInChI=1S/C13H16N2/c1-2-4-12(5-3-1)14-13-10-15-8-6-11(13)7-9-15/h1-5,11H,6-10H2/b14-13+
InChIKeyNMJSGWSXOOGKIW-BUHFOSPRSA-N
XLogP2.48
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.29
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-phenyl-1-azabicyclo[2.2.2]octan-3-imine?
The IUPAC name of N-phenyl-1-azabicyclo[2.2.2]octan-3-imine (CID 13228009) is N-phenyl-1-azabicyclo[2.2.2]octan-3-imine.
What is the SMILES notation for N-phenyl-1-azabicyclo[2.2.2]octan-3-imine?
The canonical SMILES for N-phenyl-1-azabicyclo[2.2.2]octan-3-imine is c1ccc(/N=C2\CN3CCC2CC3)cc1.
What is the InChIKey of N-phenyl-1-azabicyclo[2.2.2]octan-3-imine?
The InChIKey is NMJSGWSXOOGKIW-BUHFOSPRSA-N. The full InChI is InChI=1S/C13H16N2/c1-2-4-12(5-3-1)14-13-10-15-8-6-11(13)7-9-15/h1-5,11H,6-10H2/b14-13+.
What are the key properties of N-phenyl-1-azabicyclo[2.2.2]octan-3-imine?
N-phenyl-1-azabicyclo[2.2.2]octan-3-imine has a molecular weight of 200.29 g/mol, XLogP of 2.48, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-1-azabicyclo[2.2.2]octan-3-imine is sourced from PubChem (CID 13228009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).