3-[[[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methylamino]methyl]benzonitrile

C18H23N3 — CID 11943392

IUPAC3-[[[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methylamino]methyl]benzonitrile
SMILESC=C[C@H]1CN2CC[C@H]1C[C@@H]2CNCc1cccc(C#N)c1
InChIInChI=1S/C18H23N3/c1-2-16-13-21-7-6-17(16)9-18(21)12-20-11-15-5-3-4-14(8-15)10-19/h2-5,8,16-18,20H,1,6-7,9,11-13H2/t16-,17-,18+/m0/s1
InChIKeyOXAZPCWIDVZOGU-OKZBNKHCSA-N
MW281.40 g/mol
LogP2.54
Rot. Bonds5

About 3-[[[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methylamino]methyl]benzonitrile

3-[[[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methylamino]methyl]benzonitrile (PubChem CID 11943392) has the molecular formula C18H23N3 and a molecular weight of 281.40 g/mol. Its IUPAC name is 3-[[[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methylamino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methylamino]methyl]benzonitrile
PubChem CID11943392
Molecular FormulaC18H23N3
Molecular Weight281.40 g/mol
Exact Mass281.19
IUPAC Name3-[[[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methylamino]methyl]benzonitrile
SMILESC=C[C@H]1CN2CC[C@H]1C[C@@H]2CNCc1cccc(C#N)c1
InChIInChI=1S/C18H23N3/c1-2-16-13-21-7-6-17(16)9-18(21)12-20-11-15-5-3-4-14(8-15)10-19/h2-5,8,16-18,20H,1,6-7,9,11-13H2/t16-,17-,18+/m0/s1
InChIKeyOXAZPCWIDVZOGU-OKZBNKHCSA-N
XLogP2.54
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[[[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methylamino]methyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[[(2R,4S,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methylamino]methyl]benzonitrile
CID 11943560
1-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-N-[(4-fluorophenyl)methyl]methanamine
CID 11943530
N-(1,3-benzodioxol-5-ylmethyl)-1-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methanamine
CID 11943580
1-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]methanamine
CID 11943534
N-(1-benzofuran-2-ylmethyl)-1-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methanamine
CID 45360421
1-(3-cyanophenyl)-3-[[(2R,4S,5S)-5-[[methyl(prop-2-enyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
CID 40780236
N-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]benzenesulfonamide
CID 73149157
3-[[[(2R)-4-cyclopropylmorpholin-2-yl]methylamino]methyl]benzonitrile
CID 95322212
3-[[(3-methylcyclopentyl)methylamino]methyl]benzonitrile
CID 107411828
N-benzyl-1-[(2R,4S,5R)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methanamine
CID 162797023
N-benzyl-1-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methanamine
CID 45360416
N-[[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-phenylbenzamide
CID 11943061

Frequently Asked Questions

What is the IUPAC name of 3-[[[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methylamino]methyl]benzonitrile?
The IUPAC name of 3-[[[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methylamino]methyl]benzonitrile (CID 11943392) is 3-[[[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methylamino]methyl]benzonitrile.
What is the SMILES notation for 3-[[[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methylamino]methyl]benzonitrile?
The canonical SMILES for 3-[[[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methylamino]methyl]benzonitrile is C=C[C@H]1CN2CC[C@H]1C[C@@H]2CNCc1cccc(C#N)c1.
What is the InChIKey of 3-[[[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methylamino]methyl]benzonitrile?
The InChIKey is OXAZPCWIDVZOGU-OKZBNKHCSA-N. The full InChI is InChI=1S/C18H23N3/c1-2-16-13-21-7-6-17(16)9-18(21)12-20-11-15-5-3-4-14(8-15)10-19/h2-5,8,16-18,20H,1,6-7,9,11-13H2/t16-,17-,18+/m0/s1.
What are the key properties of 3-[[[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methylamino]methyl]benzonitrile?
3-[[[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methylamino]methyl]benzonitrile has a molecular weight of 281.40 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methylamino]methyl]benzonitrile is sourced from PubChem (CID 11943392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).