1-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-N-[(4-fluorophenyl)methyl]methanamine

C17H23FN2 — CID 11943530

IUPAC1-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-N-[(4-fluorophenyl)methyl]methanamine
SMILESC=C[C@H]1CN2CC[C@H]1C[C@@H]2CNCc1ccc(F)cc1
InChIInChI=1S/C17H23FN2/c1-2-14-12-20-8-7-15(14)9-17(20)11-19-10-13-3-5-16(18)6-4-13/h2-6,14-15,17,19H,1,7-12H2/t14-,15-,17+/m0/s1
InChIKeyPKBVJSCXAJHNSY-YQQAZPJKSA-N
MW274.38 g/mol
LogP2.81
Rot. Bonds5

About 1-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-N-[(4-fluorophenyl)methyl]methanamine

1-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-N-[(4-fluorophenyl)methyl]methanamine (PubChem CID 11943530) has the molecular formula C17H23FN2 and a molecular weight of 274.38 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-N-[(4-fluorophenyl)methyl]methanamine.

Molecular Properties

Compound Name1-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-N-[(4-fluorophenyl)methyl]methanamine
PubChem CID11943530
Molecular FormulaC17H23FN2
Molecular Weight274.38 g/mol
Exact Mass274.18
IUPAC Name1-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-N-[(4-fluorophenyl)methyl]methanamine
SMILESC=C[C@H]1CN2CC[C@H]1C[C@@H]2CNCc1ccc(F)cc1
InChIInChI=1S/C17H23FN2/c1-2-14-12-20-8-7-15(14)9-17(20)11-19-10-13-3-5-16(18)6-4-13/h2-6,14-15,17,19H,1,7-12H2/t14-,15-,17+/m0/s1
InChIKeyPKBVJSCXAJHNSY-YQQAZPJKSA-N
XLogP2.81
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.38
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]methanamine
CID 11943534
N-(1,3-benzodioxol-5-ylmethyl)-1-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methanamine
CID 11943580
3-[[[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methylamino]methyl]benzonitrile
CID 11943392
N-(1-benzofuran-2-ylmethyl)-1-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methanamine
CID 45360421
N-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]methanesulfonamide
CID 73149153
N-[[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-methylbenzamide
CID 11943041
1-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]methanamine
CID 74576611
[(2R,4R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methanol
CID 71311191
(2R,4S,5R)-5-ethenyl-2-(iodomethyl)-1-azabicyclo[2.2.2]octane
CID 15907576
[(2S,4R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methanol
CID 90474504
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 1-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-N-[(4-fluorophenyl)methyl]methanamine?
The IUPAC name of 1-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-N-[(4-fluorophenyl)methyl]methanamine (CID 11943530) is 1-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-N-[(4-fluorophenyl)methyl]methanamine.
What is the SMILES notation for 1-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-N-[(4-fluorophenyl)methyl]methanamine?
The canonical SMILES for 1-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-N-[(4-fluorophenyl)methyl]methanamine is C=C[C@H]1CN2CC[C@H]1C[C@@H]2CNCc1ccc(F)cc1.
What is the InChIKey of 1-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-N-[(4-fluorophenyl)methyl]methanamine?
The InChIKey is PKBVJSCXAJHNSY-YQQAZPJKSA-N. The full InChI is InChI=1S/C17H23FN2/c1-2-14-12-20-8-7-15(14)9-17(20)11-19-10-13-3-5-16(18)6-4-13/h2-6,14-15,17,19H,1,7-12H2/t14-,15-,17+/m0/s1.
What are the key properties of 1-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-N-[(4-fluorophenyl)methyl]methanamine?
1-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-N-[(4-fluorophenyl)methyl]methanamine has a molecular weight of 274.38 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-N-[(4-fluorophenyl)methyl]methanamine is sourced from PubChem (CID 11943530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).