2-(2,3,3a,4,7,7a-hexahydro-1H-isoindol-4-ylamino)ethanol

C10H18N2O — CID 19374419

IUPAC2-(2,3,3a,4,7,7a-hexahydro-1H-isoindol-4-ylamino)ethanol
SMILESOCCNC1C=CCC2CNCC21
InChIInChI=1S/C10H18N2O/c13-5-4-12-10-3-1-2-8-6-11-7-9(8)10/h1,3,8-13H,2,4-7H2
InChIKeyZSGWHAALCOVWFA-UHFFFAOYSA-N
MW182.27 g/mol
LogP-0.27
Rot. Bonds3

About 2-(2,3,3a,4,7,7a-hexahydro-1H-isoindol-4-ylamino)ethanol

2-(2,3,3a,4,7,7a-hexahydro-1H-isoindol-4-ylamino)ethanol (PubChem CID 19374419) has the molecular formula C10H18N2O and a molecular weight of 182.27 g/mol. Its IUPAC name is 2-(2,3,3a,4,7,7a-hexahydro-1H-isoindol-4-ylamino)ethanol.

Molecular Properties

Compound Name2-(2,3,3a,4,7,7a-hexahydro-1H-isoindol-4-ylamino)ethanol
PubChem CID19374419
Molecular FormulaC10H18N2O
Molecular Weight182.27 g/mol
Exact Mass182.14
IUPAC Name2-(2,3,3a,4,7,7a-hexahydro-1H-isoindol-4-ylamino)ethanol
SMILESOCCNC1C=CCC2CNCC21
InChIInChI=1S/C10H18N2O/c13-5-4-12-10-3-1-2-8-6-11-7-9(8)10/h1,3,8-13H,2,4-7H2
InChIKeyZSGWHAALCOVWFA-UHFFFAOYSA-N
XLogP-0.27
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.27
LogP ≤ 5-0.27
H-Bond Donors ≤ 53
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-ylamino)ethanol?
The IUPAC name of 2-(2,3,3a,4,7,7a-hexahydro-1H-isoindol-4-ylamino)ethanol (CID 19374419) is 2-(2,3,3a,4,7,7a-hexahydro-1H-isoindol-4-ylamino)ethanol.
What is the SMILES notation for 2-(2,3,3a,4,7,7a-hexahydro-1H-isoindol-4-ylamino)ethanol?
The canonical SMILES for 2-(2,3,3a,4,7,7a-hexahydro-1H-isoindol-4-ylamino)ethanol is OCCNC1C=CCC2CNCC21.
What is the InChIKey of 2-(2,3,3a,4,7,7a-hexahydro-1H-isoindol-4-ylamino)ethanol?
The InChIKey is ZSGWHAALCOVWFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O/c13-5-4-12-10-3-1-2-8-6-11-7-9(8)10/h1,3,8-13H,2,4-7H2.
What are the key properties of 2-(2,3,3a,4,7,7a-hexahydro-1H-isoindol-4-ylamino)ethanol?
2-(2,3,3a,4,7,7a-hexahydro-1H-isoindol-4-ylamino)ethanol has a molecular weight of 182.27 g/mol, XLogP of -0.27, 3 rotatable bonds, 3 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-ylamino)ethanol is sourced from PubChem (CID 19374419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).