2-benzylidene-1-azabicyclo[2.2.2]octan-3-imine

C14H16N2 — CID 139671669

IUPAC2-benzylidene-1-azabicyclo[2.2.2]octan-3-imine
SMILES[H]/N=C1/C(=Cc2ccccc2)N2CCC1CC2
InChIInChI=1S/C14H16N2/c15-14-12-6-8-16(9-7-12)13(14)10-11-4-2-1-3-5-11/h1-5,10,12,15H,6-9H2/b13-10?,15-14+
InChIKeySARWMZAKHPGRNP-NDQOOSGASA-N
MW212.30 g/mol
LogP2.77
Rot. Bonds1

About 2-benzylidene-1-azabicyclo[2.2.2]octan-3-imine

2-benzylidene-1-azabicyclo[2.2.2]octan-3-imine (PubChem CID 139671669) has the molecular formula C14H16N2 and a molecular weight of 212.30 g/mol. Its IUPAC name is 2-benzylidene-1-azabicyclo[2.2.2]octan-3-imine.

Molecular Properties

Compound Name2-benzylidene-1-azabicyclo[2.2.2]octan-3-imine
PubChem CID139671669
Molecular FormulaC14H16N2
Molecular Weight212.30 g/mol
Exact Mass212.13
IUPAC Name2-benzylidene-1-azabicyclo[2.2.2]octan-3-imine
SMILES[H]/N=C1/C(=Cc2ccccc2)N2CCC1CC2
InChIInChI=1S/C14H16N2/c15-14-12-6-8-16(9-7-12)13(14)10-11-4-2-1-3-5-11/h1-5,10,12,15H,6-9H2/b13-10?,15-14+
InChIKeySARWMZAKHPGRNP-NDQOOSGASA-N
XLogP2.77
TPSA27.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.30
LogP ≤ 52.77
H-Bond Donors ≤ 51
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 2-benzylidene-1-azabicyclo[2.2.2]octan-3-imine?
The IUPAC name of 2-benzylidene-1-azabicyclo[2.2.2]octan-3-imine (CID 139671669) is 2-benzylidene-1-azabicyclo[2.2.2]octan-3-imine.
What is the SMILES notation for 2-benzylidene-1-azabicyclo[2.2.2]octan-3-imine?
The canonical SMILES for 2-benzylidene-1-azabicyclo[2.2.2]octan-3-imine is [H]/N=C1/C(=Cc2ccccc2)N2CCC1CC2.
What is the InChIKey of 2-benzylidene-1-azabicyclo[2.2.2]octan-3-imine?
The InChIKey is SARWMZAKHPGRNP-NDQOOSGASA-N. The full InChI is InChI=1S/C14H16N2/c15-14-12-6-8-16(9-7-12)13(14)10-11-4-2-1-3-5-11/h1-5,10,12,15H,6-9H2/b13-10?,15-14+.
What are the key properties of 2-benzylidene-1-azabicyclo[2.2.2]octan-3-imine?
2-benzylidene-1-azabicyclo[2.2.2]octan-3-imine has a molecular weight of 212.30 g/mol, XLogP of 2.77, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylidene-1-azabicyclo[2.2.2]octan-3-imine is sourced from PubChem (CID 139671669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).