2-[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-1-methoxybutan-2-ol

C12H23NO3 — CID 79123443

IUPAC2-[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-1-methoxybutan-2-ol
SMILESCCC(O)(COC)C1(CN)CC2CCC1O2
InChIInChI=1S/C12H23NO3/c1-3-12(14,8-15-2)11(7-13)6-9-4-5-10(11)16-9/h9-10,14H,3-8,13H2,1-2H3
InChIKeyUKBBFNYKGSZSNZ-UHFFFAOYSA-N
MW229.32 g/mol
LogP0.67
Rot. Bonds5

About 2-[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-1-methoxybutan-2-ol

2-[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-1-methoxybutan-2-ol (PubChem CID 79123443) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is 2-[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-1-methoxybutan-2-ol.

Molecular Properties

Compound Name2-[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-1-methoxybutan-2-ol
PubChem CID79123443
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Name2-[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-1-methoxybutan-2-ol
SMILESCCC(O)(COC)C1(CN)CC2CCC1O2
InChIInChI=1S/C12H23NO3/c1-3-12(14,8-15-2)11(7-13)6-9-4-5-10(11)16-9/h9-10,14H,3-8,13H2,1-2H3
InChIKeyUKBBFNYKGSZSNZ-UHFFFAOYSA-N
XLogP0.67
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-1-methoxybutan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-1-methoxybutan-2-ol?
The IUPAC name of 2-[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-1-methoxybutan-2-ol (CID 79123443) is 2-[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-1-methoxybutan-2-ol.
What is the SMILES notation for 2-[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-1-methoxybutan-2-ol?
The canonical SMILES for 2-[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-1-methoxybutan-2-ol is CCC(O)(COC)C1(CN)CC2CCC1O2.
What is the InChIKey of 2-[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-1-methoxybutan-2-ol?
The InChIKey is UKBBFNYKGSZSNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-3-12(14,8-15-2)11(7-13)6-9-4-5-10(11)16-9/h9-10,14H,3-8,13H2,1-2H3.
What are the key properties of 2-[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-1-methoxybutan-2-ol?
2-[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-1-methoxybutan-2-ol has a molecular weight of 229.32 g/mol, XLogP of 0.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-1-methoxybutan-2-ol is sourced from PubChem (CID 79123443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).