2-(3-phenoxypropyl)-4,5,6,7-tetrahydroisoindol-4-ol

C17H21NO2 — CID 83209106

IUPAC2-(3-phenoxypropyl)-4,5,6,7-tetrahydroisoindol-4-ol
SMILESOC1CCCc2cn(CCCOc3ccccc3)cc21
InChIInChI=1S/C17H21NO2/c19-17-9-4-6-14-12-18(13-16(14)17)10-5-11-20-15-7-2-1-3-8-15/h1-3,7-8,12-13,17,19H,4-6,9-11H2
InChIKeyOXEMMMQGSMWTQG-UHFFFAOYSA-N
MW271.36 g/mol
LogP3.33
Rot. Bonds5

About 2-(3-phenoxypropyl)-4,5,6,7-tetrahydroisoindol-4-ol

2-(3-phenoxypropyl)-4,5,6,7-tetrahydroisoindol-4-ol (PubChem CID 83209106) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is 2-(3-phenoxypropyl)-4,5,6,7-tetrahydroisoindol-4-ol.

Molecular Properties

Compound Name2-(3-phenoxypropyl)-4,5,6,7-tetrahydroisoindol-4-ol
PubChem CID83209106
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name2-(3-phenoxypropyl)-4,5,6,7-tetrahydroisoindol-4-ol
SMILESOC1CCCc2cn(CCCOc3ccccc3)cc21
InChIInChI=1S/C17H21NO2/c19-17-9-4-6-14-12-18(13-16(14)17)10-5-11-20-15-7-2-1-3-8-15/h1-3,7-8,12-13,17,19H,4-6,9-11H2
InChIKeyOXEMMMQGSMWTQG-UHFFFAOYSA-N
XLogP3.33
TPSA34.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.33
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-(3-phenoxypropyl)-4,5,6,7-tetrahydroisoindol-4-ol?
The IUPAC name of 2-(3-phenoxypropyl)-4,5,6,7-tetrahydroisoindol-4-ol (CID 83209106) is 2-(3-phenoxypropyl)-4,5,6,7-tetrahydroisoindol-4-ol.
What is the SMILES notation for 2-(3-phenoxypropyl)-4,5,6,7-tetrahydroisoindol-4-ol?
The canonical SMILES for 2-(3-phenoxypropyl)-4,5,6,7-tetrahydroisoindol-4-ol is OC1CCCc2cn(CCCOc3ccccc3)cc21.
What is the InChIKey of 2-(3-phenoxypropyl)-4,5,6,7-tetrahydroisoindol-4-ol?
The InChIKey is OXEMMMQGSMWTQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2/c19-17-9-4-6-14-12-18(13-16(14)17)10-5-11-20-15-7-2-1-3-8-15/h1-3,7-8,12-13,17,19H,4-6,9-11H2.
What are the key properties of 2-(3-phenoxypropyl)-4,5,6,7-tetrahydroisoindol-4-ol?
2-(3-phenoxypropyl)-4,5,6,7-tetrahydroisoindol-4-ol has a molecular weight of 271.36 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-phenoxypropyl)-4,5,6,7-tetrahydroisoindol-4-ol is sourced from PubChem (CID 83209106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).