2-(4-methoxyphenyl)-2-azabicyclo[2.2.2]octan-5-imine

C14H18N2O — CID 142494544

IUPAC2-(4-methoxyphenyl)-2-azabicyclo[2.2.2]octan-5-imine
SMILES[H]/N=C1\CC2CCC1CN2c1ccc(OC)cc1
InChIInChI=1S/C14H18N2O/c1-17-13-6-4-11(5-7-13)16-9-10-2-3-12(16)8-14(10)15/h4-7,10,12,15H,2-3,8-9H2,1H3/b15-14+
InChIKeyKDMFDMGIFLSYHH-CCEZHUSRSA-N
MW230.31 g/mol
LogP2.70
Rot. Bonds2

About 2-(4-methoxyphenyl)-2-azabicyclo[2.2.2]octan-5-imine

2-(4-methoxyphenyl)-2-azabicyclo[2.2.2]octan-5-imine (PubChem CID 142494544) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-2-azabicyclo[2.2.2]octan-5-imine.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-2-azabicyclo[2.2.2]octan-5-imine
PubChem CID142494544
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC Name2-(4-methoxyphenyl)-2-azabicyclo[2.2.2]octan-5-imine
SMILES[H]/N=C1\CC2CCC1CN2c1ccc(OC)cc1
InChIInChI=1S/C14H18N2O/c1-17-13-6-4-11(5-7-13)16-9-10-2-3-12(16)8-14(10)15/h4-7,10,12,15H,2-3,8-9H2,1H3/b15-14+
InChIKeyKDMFDMGIFLSYHH-CCEZHUSRSA-N
XLogP2.70
TPSA36.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-2-azabicyclo[2.2.2]octan-5-imine?
The IUPAC name of 2-(4-methoxyphenyl)-2-azabicyclo[2.2.2]octan-5-imine (CID 142494544) is 2-(4-methoxyphenyl)-2-azabicyclo[2.2.2]octan-5-imine.
What is the SMILES notation for 2-(4-methoxyphenyl)-2-azabicyclo[2.2.2]octan-5-imine?
The canonical SMILES for 2-(4-methoxyphenyl)-2-azabicyclo[2.2.2]octan-5-imine is [H]/N=C1\CC2CCC1CN2c1ccc(OC)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-2-azabicyclo[2.2.2]octan-5-imine?
The InChIKey is KDMFDMGIFLSYHH-CCEZHUSRSA-N. The full InChI is InChI=1S/C14H18N2O/c1-17-13-6-4-11(5-7-13)16-9-10-2-3-12(16)8-14(10)15/h4-7,10,12,15H,2-3,8-9H2,1H3/b15-14+.
What are the key properties of 2-(4-methoxyphenyl)-2-azabicyclo[2.2.2]octan-5-imine?
2-(4-methoxyphenyl)-2-azabicyclo[2.2.2]octan-5-imine has a molecular weight of 230.31 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-2-azabicyclo[2.2.2]octan-5-imine is sourced from PubChem (CID 142494544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).