4-[[3-[(3-nitrophenyl)methoxy]phenyl]methyl]morpholine

C18H20N2O4 — CID 45280880

IUPAC4-[[3-[(3-nitrophenyl)methoxy]phenyl]methyl]morpholine
SMILESO=[N+]([O-])c1cccc(COc2cccc(CN3CCOCC3)c2)c1
InChIInChI=1S/C18H20N2O4/c21-20(22)17-5-1-4-16(11-17)14-24-18-6-2-3-15(12-18)13-19-7-9-23-10-8-19/h1-6,11-12H,7-10,13-14H2
InChIKeyQANTVBWGVCZPJB-UHFFFAOYSA-N
MW328.37 g/mol
LogP3.01
Rot. Bonds6

About 4-[[3-[(3-nitrophenyl)methoxy]phenyl]methyl]morpholine

4-[[3-[(3-nitrophenyl)methoxy]phenyl]methyl]morpholine (PubChem CID 45280880) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is 4-[[3-[(3-nitrophenyl)methoxy]phenyl]methyl]morpholine.

Molecular Properties

Compound Name4-[[3-[(3-nitrophenyl)methoxy]phenyl]methyl]morpholine
PubChem CID45280880
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC Name4-[[3-[(3-nitrophenyl)methoxy]phenyl]methyl]morpholine
SMILESO=[N+]([O-])c1cccc(COc2cccc(CN3CCOCC3)c2)c1
InChIInChI=1S/C18H20N2O4/c21-20(22)17-5-1-4-16(11-17)14-24-18-6-2-3-15(12-18)13-19-7-9-23-10-8-19/h1-6,11-12H,7-10,13-14H2
InChIKeyQANTVBWGVCZPJB-UHFFFAOYSA-N
XLogP3.01
TPSA64.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-[[3-[(3-nitrophenyl)methoxy]phenyl]methyl]morpholine?
The IUPAC name of 4-[[3-[(3-nitrophenyl)methoxy]phenyl]methyl]morpholine (CID 45280880) is 4-[[3-[(3-nitrophenyl)methoxy]phenyl]methyl]morpholine.
What is the SMILES notation for 4-[[3-[(3-nitrophenyl)methoxy]phenyl]methyl]morpholine?
The canonical SMILES for 4-[[3-[(3-nitrophenyl)methoxy]phenyl]methyl]morpholine is O=[N+]([O-])c1cccc(COc2cccc(CN3CCOCC3)c2)c1.
What is the InChIKey of 4-[[3-[(3-nitrophenyl)methoxy]phenyl]methyl]morpholine?
The InChIKey is QANTVBWGVCZPJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4/c21-20(22)17-5-1-4-16(11-17)14-24-18-6-2-3-15(12-18)13-19-7-9-23-10-8-19/h1-6,11-12H,7-10,13-14H2.
What are the key properties of 4-[[3-[(3-nitrophenyl)methoxy]phenyl]methyl]morpholine?
4-[[3-[(3-nitrophenyl)methoxy]phenyl]methyl]morpholine has a molecular weight of 328.37 g/mol, XLogP of 3.01, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(3-nitrophenyl)methoxy]phenyl]methyl]morpholine is sourced from PubChem (CID 45280880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).