N-methyl-4-[4-[oxido(phenyl)azaniumyl]anilino]benzeneamine oxide

C19H19N3O2 — CID 163754174

IUPACN-methyl-4-[4-[oxido(phenyl)azaniumyl]anilino]benzeneamine oxide
SMILESC[NH+]([O-])c1ccc(Nc2ccc([NH+]([O-])c3ccccc3)cc2)cc1
InChIInChI=1S/C19H19N3O2/c1-21(23)17-11-7-15(8-12-17)20-16-9-13-19(14-10-16)22(24)18-5-3-2-4-6-18/h2-14,20-22H,1H3
InChIKeyLSOXBXFDISDVPT-UHFFFAOYSA-N
MW321.38 g/mol
LogP2.42
Rot. Bonds5

About N-methyl-4-[4-[oxido(phenyl)azaniumyl]anilino]benzeneamine oxide

N-methyl-4-[4-[oxido(phenyl)azaniumyl]anilino]benzeneamine oxide (PubChem CID 163754174) has the molecular formula C19H19N3O2 and a molecular weight of 321.38 g/mol. Its IUPAC name is N-methyl-4-[4-[oxido(phenyl)azaniumyl]anilino]benzeneamine oxide.

Molecular Properties

Compound NameN-methyl-4-[4-[oxido(phenyl)azaniumyl]anilino]benzeneamine oxide
PubChem CID163754174
Molecular FormulaC19H19N3O2
Molecular Weight321.38 g/mol
Exact Mass321.15
IUPAC NameN-methyl-4-[4-[oxido(phenyl)azaniumyl]anilino]benzeneamine oxide
SMILESC[NH+]([O-])c1ccc(Nc2ccc([NH+]([O-])c3ccccc3)cc2)cc1
InChIInChI=1S/C19H19N3O2/c1-21(23)17-11-7-15(8-12-17)20-16-9-13-19(14-10-16)22(24)18-5-3-2-4-6-18/h2-14,20-22H,1H3
InChIKeyLSOXBXFDISDVPT-UHFFFAOYSA-N
XLogP2.42
TPSA67.03 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_B(3)', '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 N-methyl-4-[4-[oxido(phenyl)azaniumyl]anilino]benzeneamine oxide?
The IUPAC name of N-methyl-4-[4-[oxido(phenyl)azaniumyl]anilino]benzeneamine oxide (CID 163754174) is N-methyl-4-[4-[oxido(phenyl)azaniumyl]anilino]benzeneamine oxide.
What is the SMILES notation for N-methyl-4-[4-[oxido(phenyl)azaniumyl]anilino]benzeneamine oxide?
The canonical SMILES for N-methyl-4-[4-[oxido(phenyl)azaniumyl]anilino]benzeneamine oxide is C[NH+]([O-])c1ccc(Nc2ccc([NH+]([O-])c3ccccc3)cc2)cc1.
What is the InChIKey of N-methyl-4-[4-[oxido(phenyl)azaniumyl]anilino]benzeneamine oxide?
The InChIKey is LSOXBXFDISDVPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2/c1-21(23)17-11-7-15(8-12-17)20-16-9-13-19(14-10-16)22(24)18-5-3-2-4-6-18/h2-14,20-22H,1H3.
What are the key properties of N-methyl-4-[4-[oxido(phenyl)azaniumyl]anilino]benzeneamine oxide?
N-methyl-4-[4-[oxido(phenyl)azaniumyl]anilino]benzeneamine oxide has a molecular weight of 321.38 g/mol, XLogP of 2.42, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[4-[oxido(phenyl)azaniumyl]anilino]benzeneamine oxide is sourced from PubChem (CID 163754174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).