2-[2,3,3a,4,7,7a-hexahydro-1H-isoindol-4-yl(methyl)amino]ethanol

C11H20N2O — CID 19374402

IUPAC2-[2,3,3a,4,7,7a-hexahydro-1H-isoindol-4-yl(methyl)amino]ethanol
SMILESCN(CCO)C1C=CCC2CNCC21
InChIInChI=1S/C11H20N2O/c1-13(5-6-14)11-4-2-3-9-7-12-8-10(9)11/h2,4,9-12,14H,3,5-8H2,1H3
InChIKeyYJQZKFQDWPRRDF-UHFFFAOYSA-N
MW196.29 g/mol
LogP0.07
Rot. Bonds3

About 2-[2,3,3a,4,7,7a-hexahydro-1H-isoindol-4-yl(methyl)amino]ethanol

2-[2,3,3a,4,7,7a-hexahydro-1H-isoindol-4-yl(methyl)amino]ethanol (PubChem CID 19374402) has the molecular formula C11H20N2O and a molecular weight of 196.29 g/mol. Its IUPAC name is 2-[2,3,3a,4,7,7a-hexahydro-1H-isoindol-4-yl(methyl)amino]ethanol.

Molecular Properties

Compound Name2-[2,3,3a,4,7,7a-hexahydro-1H-isoindol-4-yl(methyl)amino]ethanol
PubChem CID19374402
Molecular FormulaC11H20N2O
Molecular Weight196.29 g/mol
Exact Mass196.16
IUPAC Name2-[2,3,3a,4,7,7a-hexahydro-1H-isoindol-4-yl(methyl)amino]ethanol
SMILESCN(CCO)C1C=CCC2CNCC21
InChIInChI=1S/C11H20N2O/c1-13(5-6-14)11-4-2-3-9-7-12-8-10(9)11/h2,4,9-12,14H,3,5-8H2,1H3
InChIKeyYJQZKFQDWPRRDF-UHFFFAOYSA-N
XLogP0.07
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2,3,3a,4,7,7a-hexahydro-1H-isoindol-4-yl(methyl)amino]ethanol?
The IUPAC name of 2-[2,3,3a,4,7,7a-hexahydro-1H-isoindol-4-yl(methyl)amino]ethanol (CID 19374402) is 2-[2,3,3a,4,7,7a-hexahydro-1H-isoindol-4-yl(methyl)amino]ethanol.
What is the SMILES notation for 2-[2,3,3a,4,7,7a-hexahydro-1H-isoindol-4-yl(methyl)amino]ethanol?
The canonical SMILES for 2-[2,3,3a,4,7,7a-hexahydro-1H-isoindol-4-yl(methyl)amino]ethanol is CN(CCO)C1C=CCC2CNCC21.
What is the InChIKey of 2-[2,3,3a,4,7,7a-hexahydro-1H-isoindol-4-yl(methyl)amino]ethanol?
The InChIKey is YJQZKFQDWPRRDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O/c1-13(5-6-14)11-4-2-3-9-7-12-8-10(9)11/h2,4,9-12,14H,3,5-8H2,1H3.
What are the key properties of 2-[2,3,3a,4,7,7a-hexahydro-1H-isoindol-4-yl(methyl)amino]ethanol?
2-[2,3,3a,4,7,7a-hexahydro-1H-isoindol-4-yl(methyl)amino]ethanol has a molecular weight of 196.29 g/mol, XLogP of 0.07, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3,3a,4,7,7a-hexahydro-1H-isoindol-4-yl(methyl)amino]ethanol is sourced from PubChem (CID 19374402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).