3-(2-aminoethyl)-2-(hydroxymethyl)-6,6-dimethylbicyclo[3.1.1]heptan-2-ol

C12H23NO2 — CID 18782842

IUPAC3-(2-aminoethyl)-2-(hydroxymethyl)-6,6-dimethylbicyclo[3.1.1]heptan-2-ol
SMILESCC1(C)C2CC(CCN)C(O)(CO)C1C2
InChIInChI=1S/C12H23NO2/c1-11(2)9-5-8(3-4-13)12(15,7-14)10(11)6-9/h8-10,14-15H,3-7,13H2,1-2H3
InChIKeyQYOLLBAPCONAHE-UHFFFAOYSA-N
MW213.32 g/mol
LogP0.74
Rot. Bonds3

About 3-(2-aminoethyl)-2-(hydroxymethyl)-6,6-dimethylbicyclo[3.1.1]heptan-2-ol

3-(2-aminoethyl)-2-(hydroxymethyl)-6,6-dimethylbicyclo[3.1.1]heptan-2-ol (PubChem CID 18782842) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is 3-(2-aminoethyl)-2-(hydroxymethyl)-6,6-dimethylbicyclo[3.1.1]heptan-2-ol.

Molecular Properties

Compound Name3-(2-aminoethyl)-2-(hydroxymethyl)-6,6-dimethylbicyclo[3.1.1]heptan-2-ol
PubChem CID18782842
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Name3-(2-aminoethyl)-2-(hydroxymethyl)-6,6-dimethylbicyclo[3.1.1]heptan-2-ol
SMILESCC1(C)C2CC(CCN)C(O)(CO)C1C2
InChIInChI=1S/C12H23NO2/c1-11(2)9-5-8(3-4-13)12(15,7-14)10(11)6-9/h8-10,14-15H,3-7,13H2,1-2H3
InChIKeyQYOLLBAPCONAHE-UHFFFAOYSA-N
XLogP0.74
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoethyl)-2-(hydroxymethyl)-6,6-dimethylbicyclo[3.1.1]heptan-2-ol?
The IUPAC name of 3-(2-aminoethyl)-2-(hydroxymethyl)-6,6-dimethylbicyclo[3.1.1]heptan-2-ol (CID 18782842) is 3-(2-aminoethyl)-2-(hydroxymethyl)-6,6-dimethylbicyclo[3.1.1]heptan-2-ol.
What is the SMILES notation for 3-(2-aminoethyl)-2-(hydroxymethyl)-6,6-dimethylbicyclo[3.1.1]heptan-2-ol?
The canonical SMILES for 3-(2-aminoethyl)-2-(hydroxymethyl)-6,6-dimethylbicyclo[3.1.1]heptan-2-ol is CC1(C)C2CC(CCN)C(O)(CO)C1C2.
What is the InChIKey of 3-(2-aminoethyl)-2-(hydroxymethyl)-6,6-dimethylbicyclo[3.1.1]heptan-2-ol?
The InChIKey is QYOLLBAPCONAHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2/c1-11(2)9-5-8(3-4-13)12(15,7-14)10(11)6-9/h8-10,14-15H,3-7,13H2,1-2H3.
What are the key properties of 3-(2-aminoethyl)-2-(hydroxymethyl)-6,6-dimethylbicyclo[3.1.1]heptan-2-ol?
3-(2-aminoethyl)-2-(hydroxymethyl)-6,6-dimethylbicyclo[3.1.1]heptan-2-ol has a molecular weight of 213.32 g/mol, XLogP of 0.74, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoethyl)-2-(hydroxymethyl)-6,6-dimethylbicyclo[3.1.1]heptan-2-ol is sourced from PubChem (CID 18782842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).