4-[(5-methyl-2-nitrophenyl)methyl]-3-phenylmorpholine

C18H20N2O3 — CID 167983870

IUPAC4-[(5-methyl-2-nitrophenyl)methyl]-3-phenylmorpholine
SMILESCc1ccc([N+](=O)[O-])c(CN2CCOCC2c2ccccc2)c1
InChIInChI=1S/C18H20N2O3/c1-14-7-8-17(20(21)22)16(11-14)12-19-9-10-23-13-18(19)15-5-3-2-4-6-15/h2-8,11,18H,9-10,12-13H2,1H3
InChIKeyAADRAKPXSWCTFD-UHFFFAOYSA-N
MW312.37 g/mol
LogP3.48
Rot. Bonds4

About 4-[(5-methyl-2-nitrophenyl)methyl]-3-phenylmorpholine

4-[(5-methyl-2-nitrophenyl)methyl]-3-phenylmorpholine (PubChem CID 167983870) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is 4-[(5-methyl-2-nitrophenyl)methyl]-3-phenylmorpholine.

Molecular Properties

Compound Name4-[(5-methyl-2-nitrophenyl)methyl]-3-phenylmorpholine
PubChem CID167983870
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Name4-[(5-methyl-2-nitrophenyl)methyl]-3-phenylmorpholine
SMILESCc1ccc([N+](=O)[O-])c(CN2CCOCC2c2ccccc2)c1
InChIInChI=1S/C18H20N2O3/c1-14-7-8-17(20(21)22)16(11-14)12-19-9-10-23-13-18(19)15-5-3-2-4-6-15/h2-8,11,18H,9-10,12-13H2,1H3
InChIKeyAADRAKPXSWCTFD-UHFFFAOYSA-N
XLogP3.48
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[(5-methyl-2-nitrophenyl)methyl]-3-phenylmorpholine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(5-methyl-2-nitrophenyl)methyl]-3-phenylmorpholine?
The IUPAC name of 4-[(5-methyl-2-nitrophenyl)methyl]-3-phenylmorpholine (CID 167983870) is 4-[(5-methyl-2-nitrophenyl)methyl]-3-phenylmorpholine.
What is the SMILES notation for 4-[(5-methyl-2-nitrophenyl)methyl]-3-phenylmorpholine?
The canonical SMILES for 4-[(5-methyl-2-nitrophenyl)methyl]-3-phenylmorpholine is Cc1ccc([N+](=O)[O-])c(CN2CCOCC2c2ccccc2)c1.
What is the InChIKey of 4-[(5-methyl-2-nitrophenyl)methyl]-3-phenylmorpholine?
The InChIKey is AADRAKPXSWCTFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3/c1-14-7-8-17(20(21)22)16(11-14)12-19-9-10-23-13-18(19)15-5-3-2-4-6-15/h2-8,11,18H,9-10,12-13H2,1H3.
What are the key properties of 4-[(5-methyl-2-nitrophenyl)methyl]-3-phenylmorpholine?
4-[(5-methyl-2-nitrophenyl)methyl]-3-phenylmorpholine has a molecular weight of 312.37 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methyl-2-nitrophenyl)methyl]-3-phenylmorpholine is sourced from PubChem (CID 167983870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).