1-(2-amino-4,5,6,7-tetrahydro-1-benzofuran-3-yl)ethanone;ethane;methane

C13H23NO2 — CID 159022353

IUPAC1-(2-amino-4,5,6,7-tetrahydro-1-benzofuran-3-yl)ethanone;ethane;methane
SMILESC.CC.CC(=O)c1c(N)oc2c1CCCC2
InChIInChI=1S/C10H13NO2.C2H6.CH4/c1-6(12)9-7-4-2-3-5-8(7)13-10(9)11;1-2;/h2-5,11H2,1H3;1-2H3;1H4
InChIKeyJTVYGQKKCDIBJH-UHFFFAOYSA-N
MW225.33 g/mol
LogP3.61
Rot. Bonds1

About 1-(2-amino-4,5,6,7-tetrahydro-1-benzofuran-3-yl)ethanone;ethane;methane

1-(2-amino-4,5,6,7-tetrahydro-1-benzofuran-3-yl)ethanone;ethane;methane (PubChem CID 159022353) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is 1-(2-amino-4,5,6,7-tetrahydro-1-benzofuran-3-yl)ethanone;ethane;methane.

Molecular Properties

Compound Name1-(2-amino-4,5,6,7-tetrahydro-1-benzofuran-3-yl)ethanone;ethane;methane
PubChem CID159022353
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name1-(2-amino-4,5,6,7-tetrahydro-1-benzofuran-3-yl)ethanone;ethane;methane
SMILESC.CC.CC(=O)c1c(N)oc2c1CCCC2
InChIInChI=1S/C10H13NO2.C2H6.CH4/c1-6(12)9-7-4-2-3-5-8(7)13-10(9)11;1-2;/h2-5,11H2,1H3;1-2H3;1H4
InChIKeyJTVYGQKKCDIBJH-UHFFFAOYSA-N
XLogP3.61
TPSA56.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-4,5,6,7-tetrahydro-1-benzofuran-3-yl)ethanone;ethane;methane?
The IUPAC name of 1-(2-amino-4,5,6,7-tetrahydro-1-benzofuran-3-yl)ethanone;ethane;methane (CID 159022353) is 1-(2-amino-4,5,6,7-tetrahydro-1-benzofuran-3-yl)ethanone;ethane;methane.
What is the SMILES notation for 1-(2-amino-4,5,6,7-tetrahydro-1-benzofuran-3-yl)ethanone;ethane;methane?
The canonical SMILES for 1-(2-amino-4,5,6,7-tetrahydro-1-benzofuran-3-yl)ethanone;ethane;methane is C.CC.CC(=O)c1c(N)oc2c1CCCC2.
What is the InChIKey of 1-(2-amino-4,5,6,7-tetrahydro-1-benzofuran-3-yl)ethanone;ethane;methane?
The InChIKey is JTVYGQKKCDIBJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2.C2H6.CH4/c1-6(12)9-7-4-2-3-5-8(7)13-10(9)11;1-2;/h2-5,11H2,1H3;1-2H3;1H4.
What are the key properties of 1-(2-amino-4,5,6,7-tetrahydro-1-benzofuran-3-yl)ethanone;ethane;methane?
1-(2-amino-4,5,6,7-tetrahydro-1-benzofuran-3-yl)ethanone;ethane;methane has a molecular weight of 225.33 g/mol, XLogP of 3.61, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-4,5,6,7-tetrahydro-1-benzofuran-3-yl)ethanone;ethane;methane is sourced from PubChem (CID 159022353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).