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

C18H26N2O — CID 63270711

IUPACN-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESCC1(C)Cc2cc(CNC3CN4CCC3CC4)ccc2O1
InChIInChI=1S/C18H26N2O/c1-18(2)10-15-9-13(3-4-17(15)21-18)11-19-16-12-20-7-5-14(16)6-8-20/h3-4,9,14,16,19H,5-8,10-12H2,1-2H3
InChIKeyPSHPJQNQIXCOOT-UHFFFAOYSA-N
MW286.42 g/mol
LogP2.58
Rot. Bonds3

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

N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine (PubChem CID 63270711) has the molecular formula C18H26N2O and a molecular weight of 286.42 g/mol. Its IUPAC name is N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine.

Molecular Properties

Compound NameN-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
PubChem CID63270711
Molecular FormulaC18H26N2O
Molecular Weight286.42 g/mol
Exact Mass286.20
IUPAC NameN-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESCC1(C)Cc2cc(CNC3CN4CCC3CC4)ccc2O1
InChIInChI=1S/C18H26N2O/c1-18(2)10-15-9-13(3-4-17(15)21-18)11-19-16-12-20-7-5-14(16)6-8-20/h3-4,9,14,16,19H,5-8,10-12H2,1-2H3
InChIKeyPSHPJQNQIXCOOT-UHFFFAOYSA-N
XLogP2.58
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 43804095
1-[(3R,4S)-4-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]-3-methylpiperidin-1-yl]ethanone
CID 97093546
N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-ethylpiperidin-4-amine
CID 63271340
N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]oxolan-3-amine
CID 80717280
N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-3,4-dimethylcyclohexan-1-amine
CID 64743242
N-[(4-ethylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 17158935
N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]hydroxylamine
CID 82684913
3-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]piperidin-2-one
CID 63270812
N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-3-methoxycyclobutan-1-amine
CID 104587767
2-[4-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]piperidin-1-yl]-N-methylacetamide
CID 119121844
N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-(2-methylsulfonylethyl)piperidin-4-amine
CID 119127897
N-[(3,4-dichlorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride
CID 17158967

Frequently Asked Questions

What is the IUPAC name of N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine?
The IUPAC name of N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine (CID 63270711) is N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine.
What is the SMILES notation for N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine?
The canonical SMILES for N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine is CC1(C)Cc2cc(CNC3CN4CCC3CC4)ccc2O1.
What is the InChIKey of N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine?
The InChIKey is PSHPJQNQIXCOOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O/c1-18(2)10-15-9-13(3-4-17(15)21-18)11-19-16-12-20-7-5-14(16)6-8-20/h3-4,9,14,16,19H,5-8,10-12H2,1-2H3.
What are the key properties of N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine?
N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine has a molecular weight of 286.42 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine is sourced from PubChem (CID 63270711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).