N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine

C17H24N2O — CID 66360377

IUPACN-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESCc1ccc2c(c1)CC(CNC1CN3CCC1CC3)O2
InChIInChI=1S/C17H24N2O/c1-12-2-3-17-14(8-12)9-15(20-17)10-18-16-11-19-6-4-13(16)5-7-19/h2-3,8,13,15-16,18H,4-7,9-11H2,1H3
InChIKeyXATWGBGFBMYVFD-UHFFFAOYSA-N
MW272.39 g/mol
LogP1.98
Rot. Bonds3

About N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine

N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine (PubChem CID 66360377) has the molecular formula C17H24N2O and a molecular weight of 272.39 g/mol. Its IUPAC name is N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine.

Molecular Properties

Compound NameN-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
PubChem CID66360377
Molecular FormulaC17H24N2O
Molecular Weight272.39 g/mol
Exact Mass272.19
IUPAC NameN-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESCc1ccc2c(c1)CC(CNC1CN3CCC1CC3)O2
InChIInChI=1S/C17H24N2O/c1-12-2-3-17-14(8-12)9-15(20-17)10-18-16-11-19-6-4-13(16)5-7-19/h2-3,8,13,15-16,18H,4-7,9-11H2,1H3
InChIKeyXATWGBGFBMYVFD-UHFFFAOYSA-N
XLogP1.98
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine with MolForge

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Related Compounds

1-(2,3-Dihydro-benzofuran-2-ylmethyl)-piperazine
CID 3159664
3-(2,3-Dihydro-benzofuran-2-yl)-1-aza-bicyclo[2.2.2]octane
CID 15196236
(3aS,9bS)-3a-methyl-8-phenyl-2,3,4,9b-tetrahydro-1H-chromeno[3,4-b]pyrrole
CID 153287539
1-[(5-Phenyl-2,3-dihydro-1-benzofuran-2-yl)methyl]piperazine
CID 82020518
1-Methyl-4-[(5-phenyl-2,3-dihydro-1-benzofuran-2-yl)methyl]piperazine
CID 145707188
1-[(5-Phenyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-prop-2-enylpiperazine
CID 162651433
1-[(5-Tert-butyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-prop-2-enylpiperazine
CID 162655465
1-[(5-Tert-butyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-methylpiperazine
CID 162661818
3-(2,3-Dihydro-1-benzofuran-2-yl)-1-methyl-1-azoniabicyclo[2.2.2]octane
CID 15196354
2-Propanol, 1-(3-quinuclidinylamino)-3-(o-tolyloxy)-
CID 3056649
1-[2-(2,3-Dihydro-1-benzofuran-5-yl)ethyl]-4-(1-methoxypropan-2-yl)piperazine
CID 71862715
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N-propan-2-ylpiperidin-4-amine
CID 71986943

Frequently Asked Questions

What is the IUPAC name of N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine?
The IUPAC name of N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine (CID 66360377) is N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine.
What is the SMILES notation for N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine?
The canonical SMILES for N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine is Cc1ccc2c(c1)CC(CNC1CN3CCC1CC3)O2.
What is the InChIKey of N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine?
The InChIKey is XATWGBGFBMYVFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O/c1-12-2-3-17-14(8-12)9-15(20-17)10-18-16-11-19-6-4-13(16)5-7-19/h2-3,8,13,15-16,18H,4-7,9-11H2,1H3.
What are the key properties of N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine?
N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine has a molecular weight of 272.39 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine is sourced from PubChem (CID 66360377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).