1-[2-(1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-ylidene)ethylamino]propan-1-ol

C16H21NO2 — CID 123165241

IUPAC1-[2-(1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-ylidene)ethylamino]propan-1-ol
SMILESCCC(O)NCC=C1CCc2ccc3c(c21)CCO3
InChIInChI=1S/C16H21NO2/c1-2-15(18)17-9-7-12-4-3-11-5-6-14-13(16(11)12)8-10-19-14/h5-7,15,17-18H,2-4,8-10H2,1H3
InChIKeyCQDCXWFJVRKHIM-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.27
Rot. Bonds4

About 1-[2-(1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-ylidene)ethylamino]propan-1-ol

1-[2-(1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-ylidene)ethylamino]propan-1-ol (PubChem CID 123165241) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is 1-[2-(1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-ylidene)ethylamino]propan-1-ol.

Molecular Properties

Compound Name1-[2-(1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-ylidene)ethylamino]propan-1-ol
PubChem CID123165241
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name1-[2-(1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-ylidene)ethylamino]propan-1-ol
SMILESCCC(O)NCC=C1CCc2ccc3c(c21)CCO3
InChIInChI=1S/C16H21NO2/c1-2-15(18)17-9-7-12-4-3-11-5-6-14-13(16(11)12)8-10-19-14/h5-7,15,17-18H,2-4,8-10H2,1H3
InChIKeyCQDCXWFJVRKHIM-UHFFFAOYSA-N
XLogP2.27
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-ylidene)ethylamino]propan-1-ol?
The IUPAC name of 1-[2-(1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-ylidene)ethylamino]propan-1-ol (CID 123165241) is 1-[2-(1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-ylidene)ethylamino]propan-1-ol.
What is the SMILES notation for 1-[2-(1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-ylidene)ethylamino]propan-1-ol?
The canonical SMILES for 1-[2-(1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-ylidene)ethylamino]propan-1-ol is CCC(O)NCC=C1CCc2ccc3c(c21)CCO3.
What is the InChIKey of 1-[2-(1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-ylidene)ethylamino]propan-1-ol?
The InChIKey is CQDCXWFJVRKHIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-2-15(18)17-9-7-12-4-3-11-5-6-14-13(16(11)12)8-10-19-14/h5-7,15,17-18H,2-4,8-10H2,1H3.
What are the key properties of 1-[2-(1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-ylidene)ethylamino]propan-1-ol?
1-[2-(1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-ylidene)ethylamino]propan-1-ol has a molecular weight of 259.35 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-ylidene)ethylamino]propan-1-ol is sourced from PubChem (CID 123165241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).