4-(3-benzyl-4-nitrophenyl)morpholine

C17H18N2O3 — CID 58425611

IUPAC4-(3-benzyl-4-nitrophenyl)morpholine
SMILESO=[N+]([O-])c1ccc(N2CCOCC2)cc1Cc1ccccc1
InChIInChI=1S/C17H18N2O3/c20-19(21)17-7-6-16(18-8-10-22-11-9-18)13-15(17)12-14-4-2-1-3-5-14/h1-7,13H,8-12H2
InChIKeyUFQWEKVEXNWWKA-UHFFFAOYSA-N
MW298.34 g/mol
LogP3.02
Rot. Bonds4

About 4-(3-benzyl-4-nitrophenyl)morpholine

4-(3-benzyl-4-nitrophenyl)morpholine (PubChem CID 58425611) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is 4-(3-benzyl-4-nitrophenyl)morpholine.

Molecular Properties

Compound Name4-(3-benzyl-4-nitrophenyl)morpholine
PubChem CID58425611
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Name4-(3-benzyl-4-nitrophenyl)morpholine
SMILESO=[N+]([O-])c1ccc(N2CCOCC2)cc1Cc1ccccc1
InChIInChI=1S/C17H18N2O3/c20-19(21)17-7-6-16(18-8-10-22-11-9-18)13-15(17)12-14-4-2-1-3-5-14/h1-7,13H,8-12H2
InChIKeyUFQWEKVEXNWWKA-UHFFFAOYSA-N
XLogP3.02
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(3-benzyl-4-nitrophenyl)morpholine?
The IUPAC name of 4-(3-benzyl-4-nitrophenyl)morpholine (CID 58425611) is 4-(3-benzyl-4-nitrophenyl)morpholine.
What is the SMILES notation for 4-(3-benzyl-4-nitrophenyl)morpholine?
The canonical SMILES for 4-(3-benzyl-4-nitrophenyl)morpholine is O=[N+]([O-])c1ccc(N2CCOCC2)cc1Cc1ccccc1.
What is the InChIKey of 4-(3-benzyl-4-nitrophenyl)morpholine?
The InChIKey is UFQWEKVEXNWWKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3/c20-19(21)17-7-6-16(18-8-10-22-11-9-18)13-15(17)12-14-4-2-1-3-5-14/h1-7,13H,8-12H2.
What are the key properties of 4-(3-benzyl-4-nitrophenyl)morpholine?
4-(3-benzyl-4-nitrophenyl)morpholine has a molecular weight of 298.34 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-benzyl-4-nitrophenyl)morpholine is sourced from PubChem (CID 58425611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).