2-[7a-(hydroxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]ethanol

C11H21NO2 — CID 121204279

IUPAC2-[7a-(hydroxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]ethanol
SMILESOCCN1CC2CCCCC2(CO)C1
InChIInChI=1S/C11H21NO2/c13-6-5-12-7-10-3-1-2-4-11(10,8-12)9-14/h10,13-14H,1-9H2
InChIKeyDTRRHCSZXCXIFV-UHFFFAOYSA-N
MW199.29 g/mol
LogP0.46
Rot. Bonds3

About 2-[7a-(hydroxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]ethanol

2-[7a-(hydroxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]ethanol (PubChem CID 121204279) has the molecular formula C11H21NO2 and a molecular weight of 199.29 g/mol. Its IUPAC name is 2-[7a-(hydroxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]ethanol.

Molecular Properties

Compound Name2-[7a-(hydroxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]ethanol
PubChem CID121204279
Molecular FormulaC11H21NO2
Molecular Weight199.29 g/mol
Exact Mass199.16
IUPAC Name2-[7a-(hydroxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]ethanol
SMILESOCCN1CC2CCCCC2(CO)C1
InChIInChI=1S/C11H21NO2/c13-6-5-12-7-10-3-1-2-4-11(10,8-12)9-14/h10,13-14H,1-9H2
InChIKeyDTRRHCSZXCXIFV-UHFFFAOYSA-N
XLogP0.46
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.29
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[7a-(hydroxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]ethanol with MolForge

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

Launch Full Analysis

Related Compounds

[(3aR,7aR)-octahydro-1H-isoindol-3a-yl]methanol
CID 45934299
[7a-(Hydroxymethyl)-2-methyl-1,3,4,5,6,7-hexahydroisoindol-3a-yl]methanol
CID 60006987
(7a-Hydroxymethyl-octahydro-isoindol-3a-yl)-methanol
CID 60007138
(octahydro-3aH-isoindol-3a-yl)methanol
CID 75193259
2-Methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-1,3-diol
CID 89722301
2-(1,3-Dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)ethyl-(2-hydroxyethyl)-dimethylazanium
CID 123915113
2-Ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-1-ol
CID 144483613
[(3aR)-1,2,3,4,5,6,7,7a-octahydroisoindol-3a-yl]methanol
CID 146186420
[7a-(2-Aminooxyethyl)-2-methyl-1,3,4,5,6,7-hexahydroisoindol-3a-yl]methanol;ethane
CID 153580099
2-Ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-1,3-diol
CID 163687086
[(3aR,7aR)-1,2,3,4,5,6,7,7a-octahydroisoindol-3a-yl]methanol;hydrochloride
CID 55282198
(octahydro-1H-isoindol-3a-yl)methanol hydrochloride
CID 76223416

Frequently Asked Questions

What is the IUPAC name of 2-[7a-(hydroxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]ethanol?
The IUPAC name of 2-[7a-(hydroxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]ethanol (CID 121204279) is 2-[7a-(hydroxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]ethanol.
What is the SMILES notation for 2-[7a-(hydroxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]ethanol?
The canonical SMILES for 2-[7a-(hydroxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]ethanol is OCCN1CC2CCCCC2(CO)C1.
What is the InChIKey of 2-[7a-(hydroxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]ethanol?
The InChIKey is DTRRHCSZXCXIFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2/c13-6-5-12-7-10-3-1-2-4-11(10,8-12)9-14/h10,13-14H,1-9H2.
What are the key properties of 2-[7a-(hydroxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]ethanol?
2-[7a-(hydroxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]ethanol has a molecular weight of 199.29 g/mol, XLogP of 0.46, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7a-(hydroxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]ethanol is sourced from PubChem (CID 121204279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).