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

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

Launch Full Analysis

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).