5-(4-phenoxybutoxy)isoquinoline

C19H19NO2 — CID 45271233

IUPAC5-(4-phenoxybutoxy)isoquinoline
SMILESc1ccc(OCCCCOc2cccc3cnccc23)cc1
InChIInChI=1S/C19H19NO2/c1-2-8-17(9-3-1)21-13-4-5-14-22-19-10-6-7-16-15-20-12-11-18(16)19/h1-3,6-12,15H,4-5,13-14H2
InChIKeyBLKDUHVXYHSFKD-UHFFFAOYSA-N
MW293.37 g/mol
LogP4.47
Rot. Bonds7

About 5-(4-phenoxybutoxy)isoquinoline

5-(4-phenoxybutoxy)isoquinoline (PubChem CID 45271233) has the molecular formula C19H19NO2 and a molecular weight of 293.37 g/mol. Its IUPAC name is 5-(4-phenoxybutoxy)isoquinoline.

Molecular Properties

Compound Name5-(4-phenoxybutoxy)isoquinoline
PubChem CID45271233
Molecular FormulaC19H19NO2
Molecular Weight293.37 g/mol
Exact Mass293.14
IUPAC Name5-(4-phenoxybutoxy)isoquinoline
SMILESc1ccc(OCCCCOc2cccc3cnccc23)cc1
InChIInChI=1S/C19H19NO2/c1-2-8-17(9-3-1)21-13-4-5-14-22-19-10-6-7-16-15-20-12-11-18(16)19/h1-3,6-12,15H,4-5,13-14H2
InChIKeyBLKDUHVXYHSFKD-UHFFFAOYSA-N
XLogP4.47
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 54.47
H-Bond Donors ≤ 50
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 5-(4-phenoxybutoxy)isoquinoline?
The IUPAC name of 5-(4-phenoxybutoxy)isoquinoline (CID 45271233) is 5-(4-phenoxybutoxy)isoquinoline.
What is the SMILES notation for 5-(4-phenoxybutoxy)isoquinoline?
The canonical SMILES for 5-(4-phenoxybutoxy)isoquinoline is c1ccc(OCCCCOc2cccc3cnccc23)cc1.
What is the InChIKey of 5-(4-phenoxybutoxy)isoquinoline?
The InChIKey is BLKDUHVXYHSFKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO2/c1-2-8-17(9-3-1)21-13-4-5-14-22-19-10-6-7-16-15-20-12-11-18(16)19/h1-3,6-12,15H,4-5,13-14H2.
What are the key properties of 5-(4-phenoxybutoxy)isoquinoline?
5-(4-phenoxybutoxy)isoquinoline has a molecular weight of 293.37 g/mol, XLogP of 4.47, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-phenoxybutoxy)isoquinoline is sourced from PubChem (CID 45271233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).