1-[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-2,3-dihydroinden-1-ol

C16H21NO2 — CID 79127706

IUPAC1-[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-2,3-dihydroinden-1-ol
SMILESNCC1(C2(O)CCc3ccccc32)CC2CCC1O2
InChIInChI=1S/C16H21NO2/c17-10-15(9-12-5-6-14(15)19-12)16(18)8-7-11-3-1-2-4-13(11)16/h1-4,12,14,18H,5-10,17H2
InChIKeyYDZINLMLEHUEFW-UHFFFAOYSA-N
MW259.35 g/mol
LogP1.72
Rot. Bonds2

About 1-[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-2,3-dihydroinden-1-ol

1-[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-2,3-dihydroinden-1-ol (PubChem CID 79127706) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is 1-[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-2,3-dihydroinden-1-ol.

Molecular Properties

Compound Name1-[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-2,3-dihydroinden-1-ol
PubChem CID79127706
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name1-[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-2,3-dihydroinden-1-ol
SMILESNCC1(C2(O)CCc3ccccc32)CC2CCC1O2
InChIInChI=1S/C16H21NO2/c17-10-15(9-12-5-6-14(15)19-12)16(18)8-7-11-3-1-2-4-13(11)16/h1-4,12,14,18H,5-10,17H2
InChIKeyYDZINLMLEHUEFW-UHFFFAOYSA-N
XLogP1.72
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-2,3-dihydroinden-1-ol?
The IUPAC name of 1-[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-2,3-dihydroinden-1-ol (CID 79127706) is 1-[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-2,3-dihydroinden-1-ol.
What is the SMILES notation for 1-[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-2,3-dihydroinden-1-ol?
The canonical SMILES for 1-[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-2,3-dihydroinden-1-ol is NCC1(C2(O)CCc3ccccc32)CC2CCC1O2.
What is the InChIKey of 1-[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-2,3-dihydroinden-1-ol?
The InChIKey is YDZINLMLEHUEFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c17-10-15(9-12-5-6-14(15)19-12)16(18)8-7-11-3-1-2-4-13(11)16/h1-4,12,14,18H,5-10,17H2.
What are the key properties of 1-[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-2,3-dihydroinden-1-ol?
1-[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-2,3-dihydroinden-1-ol has a molecular weight of 259.35 g/mol, XLogP of 1.72, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-2,3-dihydroinden-1-ol is sourced from PubChem (CID 79127706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).