2-(4-methoxybutyl)-4,5,6,7-tetrahydroisoindol-4-ol

C13H21NO2 — CID 104648646

IUPAC2-(4-methoxybutyl)-4,5,6,7-tetrahydroisoindol-4-ol
SMILESCOCCCCn1cc2c(c1)C(O)CCC2
InChIInChI=1S/C13H21NO2/c1-16-8-3-2-7-14-9-11-5-4-6-13(15)12(11)10-14/h9-10,13,15H,2-8H2,1H3
InChIKeyWBNSOMYQXGWTIH-UHFFFAOYSA-N
MW223.32 g/mol
LogP2.28
Rot. Bonds5

About 2-(4-methoxybutyl)-4,5,6,7-tetrahydroisoindol-4-ol

2-(4-methoxybutyl)-4,5,6,7-tetrahydroisoindol-4-ol (PubChem CID 104648646) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is 2-(4-methoxybutyl)-4,5,6,7-tetrahydroisoindol-4-ol.

Molecular Properties

Compound Name2-(4-methoxybutyl)-4,5,6,7-tetrahydroisoindol-4-ol
PubChem CID104648646
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name2-(4-methoxybutyl)-4,5,6,7-tetrahydroisoindol-4-ol
SMILESCOCCCCn1cc2c(c1)C(O)CCC2
InChIInChI=1S/C13H21NO2/c1-16-8-3-2-7-14-9-11-5-4-6-13(15)12(11)10-14/h9-10,13,15H,2-8H2,1H3
InChIKeyWBNSOMYQXGWTIH-UHFFFAOYSA-N
XLogP2.28
TPSA34.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxybutyl)-4,5,6,7-tetrahydroisoindol-4-ol?
The IUPAC name of 2-(4-methoxybutyl)-4,5,6,7-tetrahydroisoindol-4-ol (CID 104648646) is 2-(4-methoxybutyl)-4,5,6,7-tetrahydroisoindol-4-ol.
What is the SMILES notation for 2-(4-methoxybutyl)-4,5,6,7-tetrahydroisoindol-4-ol?
The canonical SMILES for 2-(4-methoxybutyl)-4,5,6,7-tetrahydroisoindol-4-ol is COCCCCn1cc2c(c1)C(O)CCC2.
What is the InChIKey of 2-(4-methoxybutyl)-4,5,6,7-tetrahydroisoindol-4-ol?
The InChIKey is WBNSOMYQXGWTIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-16-8-3-2-7-14-9-11-5-4-6-13(15)12(11)10-14/h9-10,13,15H,2-8H2,1H3.
What are the key properties of 2-(4-methoxybutyl)-4,5,6,7-tetrahydroisoindol-4-ol?
2-(4-methoxybutyl)-4,5,6,7-tetrahydroisoindol-4-ol has a molecular weight of 223.32 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxybutyl)-4,5,6,7-tetrahydroisoindol-4-ol is sourced from PubChem (CID 104648646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).