N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine

C17H23NO2 — CID 80611655

IUPACN-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine
SMILESCC1(C)Cc2cccc(CNC3CC4CCC3O4)c2O1
InChIInChI=1S/C17H23NO2/c1-17(2)9-11-4-3-5-12(16(11)20-17)10-18-14-8-13-6-7-15(14)19-13/h3-5,13-15,18H,6-10H2,1-2H3
InChIKeyPXLXFOVAFGZWDD-UHFFFAOYSA-N
MW273.38 g/mol
LogP2.81
Rot. Bonds3

About N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine

N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine (PubChem CID 80611655) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine.

Molecular Properties

Compound NameN-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine
PubChem CID80611655
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC NameN-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine
SMILESCC1(C)Cc2cccc(CNC3CC4CCC3O4)c2O1
InChIInChI=1S/C17H23NO2/c1-17(2)9-11-4-3-5-12(16(11)20-17)10-18-14-8-13-6-7-15(14)19-13/h3-5,13-15,18H,6-10H2,1-2H3
InChIKeyPXLXFOVAFGZWDD-UHFFFAOYSA-N
XLogP2.81
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine?
The IUPAC name of N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine (CID 80611655) is N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine.
What is the SMILES notation for N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine?
The canonical SMILES for N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine is CC1(C)Cc2cccc(CNC3CC4CCC3O4)c2O1.
What is the InChIKey of N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine?
The InChIKey is PXLXFOVAFGZWDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2/c1-17(2)9-11-4-3-5-12(16(11)20-17)10-18-14-8-13-6-7-15(14)19-13/h3-5,13-15,18H,6-10H2,1-2H3.
What are the key properties of N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine?
N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine has a molecular weight of 273.38 g/mol, XLogP of 2.81, 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-7-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine is sourced from PubChem (CID 80611655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).