2-(3-phenoxypropyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol

C18H23NO2 — CID 83211529

IUPAC2-(3-phenoxypropyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol
SMILESOC1CCCCc2cn(CCCOc3ccccc3)cc21
InChIInChI=1S/C18H23NO2/c20-18-10-5-4-7-15-13-19(14-17(15)18)11-6-12-21-16-8-2-1-3-9-16/h1-3,8-9,13-14,18,20H,4-7,10-12H2
InChIKeyLSWZUWACSCMWRV-UHFFFAOYSA-N
MW285.39 g/mol
LogP3.72
Rot. Bonds5

About 2-(3-phenoxypropyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol

2-(3-phenoxypropyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol (PubChem CID 83211529) has the molecular formula C18H23NO2 and a molecular weight of 285.39 g/mol. Its IUPAC name is 2-(3-phenoxypropyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol.

Molecular Properties

Compound Name2-(3-phenoxypropyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol
PubChem CID83211529
Molecular FormulaC18H23NO2
Molecular Weight285.39 g/mol
Exact Mass285.17
IUPAC Name2-(3-phenoxypropyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol
SMILESOC1CCCCc2cn(CCCOc3ccccc3)cc21
InChIInChI=1S/C18H23NO2/c20-18-10-5-4-7-15-13-19(14-17(15)18)11-6-12-21-16-8-2-1-3-9-16/h1-3,8-9,13-14,18,20H,4-7,10-12H2
InChIKeyLSWZUWACSCMWRV-UHFFFAOYSA-N
XLogP3.72
TPSA34.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 53.72
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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Related Compounds

2-(3-phenoxypropyl)-4,5,6,7-tetrahydroisoindol-4-ol
CID 83209106
2-[2-(4-methoxyphenoxy)ethyl]-4,5,6,7-tetrahydroisoindol-4-ol
CID 83210953
2-(2-methoxyethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol
CID 83208162
4-(4-hydroxy-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-2-yl)butanenitrile
CID 83209165
2-(3-phenylprop-2-ynyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol
CID 83209171
2-(2-ethylsulfonylethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol
CID 83208567
2-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-4,5,6,7-tetrahydroisoindol-4-ol
CID 104565395
4-[(4-hydroxy-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-2-yl)methyl]benzoic acid
CID 83210414
2-(3-imidazol-1-ylpropyl)-4,5,6,7-tetrahydroisoindol-4-ol
CID 83208473
2-(3-phenoxypropyl)isoindole
CID 23727767
2-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydroisoindol-4-ol
CID 83208349
2-(2,3-dihydro-1-benzofuran-3-ylmethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol
CID 83210018

Frequently Asked Questions

What is the IUPAC name of 2-(3-phenoxypropyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol?
The IUPAC name of 2-(3-phenoxypropyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol (CID 83211529) is 2-(3-phenoxypropyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol.
What is the SMILES notation for 2-(3-phenoxypropyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol?
The canonical SMILES for 2-(3-phenoxypropyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol is OC1CCCCc2cn(CCCOc3ccccc3)cc21.
What is the InChIKey of 2-(3-phenoxypropyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol?
The InChIKey is LSWZUWACSCMWRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO2/c20-18-10-5-4-7-15-13-19(14-17(15)18)11-6-12-21-16-8-2-1-3-9-16/h1-3,8-9,13-14,18,20H,4-7,10-12H2.
What are the key properties of 2-(3-phenoxypropyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol?
2-(3-phenoxypropyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol has a molecular weight of 285.39 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-phenoxypropyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol is sourced from PubChem (CID 83211529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).