2-[(3aS,7aS)-7a-(methoxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]ethanamine

C12H24N2O — CID 129497418

IUPAC2-[(3aS,7aS)-7a-(methoxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]ethanamine
SMILESCOC[C@@]12CCCC[C@@H]1CN(CCN)C2
InChIInChI=1S/C12H24N2O/c1-15-10-12-5-3-2-4-11(12)8-14(9-12)7-6-13/h11H,2-10,13H2,1H3/t11-,12+/m1/s1
InChIKeyGSMRAJKGWCETMD-NEPJUHHUSA-N
MW212.34 g/mol
LogP1.08
Rot. Bonds4

About 2-[(3aS,7aS)-7a-(methoxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]ethanamine

2-[(3aS,7aS)-7a-(methoxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]ethanamine (PubChem CID 129497418) has the molecular formula C12H24N2O and a molecular weight of 212.34 g/mol. Its IUPAC name is 2-[(3aS,7aS)-7a-(methoxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]ethanamine.

Molecular Properties

Compound Name2-[(3aS,7aS)-7a-(methoxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]ethanamine
PubChem CID129497418
Molecular FormulaC12H24N2O
Molecular Weight212.34 g/mol
Exact Mass212.19
IUPAC Name2-[(3aS,7aS)-7a-(methoxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]ethanamine
SMILESCOC[C@@]12CCCC[C@@H]1CN(CCN)C2
InChIInChI=1S/C12H24N2O/c1-15-10-12-5-3-2-4-11(12)8-14(9-12)7-6-13/h11H,2-10,13H2,1H3/t11-,12+/m1/s1
InChIKeyGSMRAJKGWCETMD-NEPJUHHUSA-N
XLogP1.08
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.34
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,7aS)-7a-(methoxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]ethanamine?
The IUPAC name of 2-[(3aS,7aS)-7a-(methoxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]ethanamine (CID 129497418) is 2-[(3aS,7aS)-7a-(methoxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]ethanamine.
What is the SMILES notation for 2-[(3aS,7aS)-7a-(methoxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]ethanamine?
The canonical SMILES for 2-[(3aS,7aS)-7a-(methoxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]ethanamine is COC[C@@]12CCCC[C@@H]1CN(CCN)C2.
What is the InChIKey of 2-[(3aS,7aS)-7a-(methoxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]ethanamine?
The InChIKey is GSMRAJKGWCETMD-NEPJUHHUSA-N. The full InChI is InChI=1S/C12H24N2O/c1-15-10-12-5-3-2-4-11(12)8-14(9-12)7-6-13/h11H,2-10,13H2,1H3/t11-,12+/m1/s1.
What are the key properties of 2-[(3aS,7aS)-7a-(methoxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]ethanamine?
2-[(3aS,7aS)-7a-(methoxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]ethanamine has a molecular weight of 212.34 g/mol, XLogP of 1.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,7aS)-7a-(methoxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]ethanamine is sourced from PubChem (CID 129497418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).