4-[2-(3,4-dihydroisoquinolin-1-yl)-4-nitrophenyl]morpholine

C19H19N3O3 — CID 2928291

IUPAC4-[2-(3,4-dihydroisoquinolin-1-yl)-4-nitrophenyl]morpholine
SMILESO=[N+]([O-])c1ccc(N2CCOCC2)c(C2=NCCc3ccccc32)c1
InChIInChI=1S/C19H19N3O3/c23-22(24)15-5-6-18(21-9-11-25-12-10-21)17(13-15)19-16-4-2-1-3-14(16)7-8-20-19/h1-6,13H,7-12H2
InChIKeyQPUZNJHOYTZJAH-UHFFFAOYSA-N
MW337.38 g/mol
LogP2.82
Rot. Bonds3

About 4-[2-(3,4-dihydroisoquinolin-1-yl)-4-nitrophenyl]morpholine

4-[2-(3,4-dihydroisoquinolin-1-yl)-4-nitrophenyl]morpholine (PubChem CID 2928291) has the molecular formula C19H19N3O3 and a molecular weight of 337.38 g/mol. Its IUPAC name is 4-[2-(3,4-dihydroisoquinolin-1-yl)-4-nitrophenyl]morpholine.

Molecular Properties

Compound Name4-[2-(3,4-dihydroisoquinolin-1-yl)-4-nitrophenyl]morpholine
PubChem CID2928291
Molecular FormulaC19H19N3O3
Molecular Weight337.38 g/mol
Exact Mass337.14
IUPAC Name4-[2-(3,4-dihydroisoquinolin-1-yl)-4-nitrophenyl]morpholine
SMILESO=[N+]([O-])c1ccc(N2CCOCC2)c(C2=NCCc3ccccc32)c1
InChIInChI=1S/C19H19N3O3/c23-22(24)15-5-6-18(21-9-11-25-12-10-21)17(13-15)19-16-4-2-1-3-14(16)7-8-20-19/h1-6,13H,7-12H2
InChIKeyQPUZNJHOYTZJAH-UHFFFAOYSA-N
XLogP2.82
TPSA67.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,4-dihydroisoquinolin-1-yl)-4-nitrophenyl]morpholine?
The IUPAC name of 4-[2-(3,4-dihydroisoquinolin-1-yl)-4-nitrophenyl]morpholine (CID 2928291) is 4-[2-(3,4-dihydroisoquinolin-1-yl)-4-nitrophenyl]morpholine.
What is the SMILES notation for 4-[2-(3,4-dihydroisoquinolin-1-yl)-4-nitrophenyl]morpholine?
The canonical SMILES for 4-[2-(3,4-dihydroisoquinolin-1-yl)-4-nitrophenyl]morpholine is O=[N+]([O-])c1ccc(N2CCOCC2)c(C2=NCCc3ccccc32)c1.
What is the InChIKey of 4-[2-(3,4-dihydroisoquinolin-1-yl)-4-nitrophenyl]morpholine?
The InChIKey is QPUZNJHOYTZJAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3/c23-22(24)15-5-6-18(21-9-11-25-12-10-21)17(13-15)19-16-4-2-1-3-14(16)7-8-20-19/h1-6,13H,7-12H2.
What are the key properties of 4-[2-(3,4-dihydroisoquinolin-1-yl)-4-nitrophenyl]morpholine?
4-[2-(3,4-dihydroisoquinolin-1-yl)-4-nitrophenyl]morpholine has a molecular weight of 337.38 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,4-dihydroisoquinolin-1-yl)-4-nitrophenyl]morpholine is sourced from PubChem (CID 2928291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).