3-[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]pentan-3-ol

C12H23NO2 — CID 79126659

IUPAC3-[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]pentan-3-ol
SMILESCCC(O)(CC)C1(CN)CC2CCC1O2
InChIInChI=1S/C12H23NO2/c1-3-12(14,4-2)11(8-13)7-9-5-6-10(11)15-9/h9-10,14H,3-8,13H2,1-2H3
InChIKeyXDTNPYBVRQWXQM-UHFFFAOYSA-N
MW213.32 g/mol
LogP1.43
Rot. Bonds4

About 3-[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]pentan-3-ol

3-[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]pentan-3-ol (PubChem CID 79126659) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is 3-[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]pentan-3-ol.

Molecular Properties

Compound Name3-[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]pentan-3-ol
PubChem CID79126659
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Name3-[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]pentan-3-ol
SMILESCCC(O)(CC)C1(CN)CC2CCC1O2
InChIInChI=1S/C12H23NO2/c1-3-12(14,4-2)11(8-13)7-9-5-6-10(11)15-9/h9-10,14H,3-8,13H2,1-2H3
InChIKeyXDTNPYBVRQWXQM-UHFFFAOYSA-N
XLogP1.43
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-1-cyclopropylpropan-1-ol
CID 79123715
2-[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]heptan-2-ol
CID 80560354
1-[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-1-phenylpropan-1-ol
CID 79135110
2-[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-1-(4-methoxyphenyl)propan-2-ol
CID 79125867
4-[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-1-ethylpiperidin-4-ol
CID 79136018
ethyl 2-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 130627068
(2-octyl-7-oxabicyclo[2.2.1]heptan-2-yl)methanamine
CID 65394473
(1S,2R,4R)-2-(aminomethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid;hydrochloride
CID 138040067
methyl 2-[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-2-hydroxyacetate
CID 79124240
[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-(4-methylcyclohexyl)methanol
CID 79124646
4-[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-2-methyloxan-4-ol
CID 79126049
2-(2-methylpropyl)-7-oxabicyclo[2.2.1]heptan-2-amine
CID 65422034

Frequently Asked Questions

What is the IUPAC name of 3-[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]pentan-3-ol?
The IUPAC name of 3-[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]pentan-3-ol (CID 79126659) is 3-[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]pentan-3-ol.
What is the SMILES notation for 3-[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]pentan-3-ol?
The canonical SMILES for 3-[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]pentan-3-ol is CCC(O)(CC)C1(CN)CC2CCC1O2.
What is the InChIKey of 3-[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]pentan-3-ol?
The InChIKey is XDTNPYBVRQWXQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2/c1-3-12(14,4-2)11(8-13)7-9-5-6-10(11)15-9/h9-10,14H,3-8,13H2,1-2H3.
What are the key properties of 3-[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]pentan-3-ol?
3-[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]pentan-3-ol has a molecular weight of 213.32 g/mol, XLogP of 1.43, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]pentan-3-ol is sourced from PubChem (CID 79126659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).