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

C19H24N2O — CID 45360421

IUPACN-(1-benzofuran-2-ylmethyl)-1-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methanamine
SMILESC=C[C@H]1CN2CC[C@H]1C[C@@H]2CNCc1cc2ccccc2o1
InChIInChI=1S/C19H24N2O/c1-2-14-13-21-8-7-15(14)9-17(21)11-20-12-18-10-16-5-3-4-6-19(16)22-18/h2-6,10,14-15,17,20H,1,7-9,11-13H2/t14-,15-,17+/m0/s1
InChIKeyBOZTURRMNXQWEL-YQQAZPJKSA-N
MW296.41 g/mol
LogP3.42
Rot. Bonds5

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

N-(1-benzofuran-2-ylmethyl)-1-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methanamine (PubChem CID 45360421) has the molecular formula C19H24N2O and a molecular weight of 296.41 g/mol. Its IUPAC name is N-(1-benzofuran-2-ylmethyl)-1-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methanamine.

Molecular Properties

Compound NameN-(1-benzofuran-2-ylmethyl)-1-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methanamine
PubChem CID45360421
Molecular FormulaC19H24N2O
Molecular Weight296.41 g/mol
Exact Mass296.19
IUPAC NameN-(1-benzofuran-2-ylmethyl)-1-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methanamine
SMILESC=C[C@H]1CN2CC[C@H]1C[C@@H]2CNCc1cc2ccccc2o1
InChIInChI=1S/C19H24N2O/c1-2-14-13-21-8-7-15(14)9-17(21)11-20-12-18-10-16-5-3-4-6-19(16)22-18/h2-6,10,14-15,17,20H,1,7-9,11-13H2/t14-,15-,17+/m0/s1
InChIKeyBOZTURRMNXQWEL-YQQAZPJKSA-N
XLogP3.42
TPSA28.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-fluorophenyl)methyl]methanamine
CID 11943530
1-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]methanamine
CID 11943534
N-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]benzenesulfonamide
CID 73149157
N-[[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-phenylbenzamide
CID 11943061
(2R,4S,5R)-5-ethenyl-2-(iodomethyl)-1-azabicyclo[2.2.2]octane
CID 15907576
N-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]methanesulfonamide
CID 73149153
N-(1-benzofuran-2-ylmethyl)-1-(4-ethylcyclohexyl)methanamine
CID 63451959
N-[[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-methylbenzamide
CID 11943041
[(2S,4R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methanol
CID 90474504
[(2R,4R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methanol
CID 71311191
(3R)-N-(1-benzofuran-2-ylmethyl)-1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-amine
CID 51901465
N-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]-4-methylbenzenesulfonamide
CID 73149159

Frequently Asked Questions

What is the IUPAC name of N-(1-benzofuran-2-ylmethyl)-1-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methanamine?
The IUPAC name of N-(1-benzofuran-2-ylmethyl)-1-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methanamine (CID 45360421) is N-(1-benzofuran-2-ylmethyl)-1-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methanamine.
What is the SMILES notation for N-(1-benzofuran-2-ylmethyl)-1-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methanamine?
The canonical SMILES for N-(1-benzofuran-2-ylmethyl)-1-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methanamine is C=C[C@H]1CN2CC[C@H]1C[C@@H]2CNCc1cc2ccccc2o1.
What is the InChIKey of N-(1-benzofuran-2-ylmethyl)-1-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methanamine?
The InChIKey is BOZTURRMNXQWEL-YQQAZPJKSA-N. The full InChI is InChI=1S/C19H24N2O/c1-2-14-13-21-8-7-15(14)9-17(21)11-20-12-18-10-16-5-3-4-6-19(16)22-18/h2-6,10,14-15,17,20H,1,7-9,11-13H2/t14-,15-,17+/m0/s1.
What are the key properties of N-(1-benzofuran-2-ylmethyl)-1-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methanamine?
N-(1-benzofuran-2-ylmethyl)-1-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methanamine has a molecular weight of 296.41 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzofuran-2-ylmethyl)-1-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methanamine is sourced from PubChem (CID 45360421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).