N-phenyl-1-(3-phenyl-2H-1,3-benzoxazin-3-ium-8-yl)ethanimine

C22H19N2O+ — CID 20698380

IUPACN-phenyl-1-(3-phenyl-2H-1,3-benzoxazin-3-ium-8-yl)ethanimine
SMILESC/C(=N\c1ccccc1)c1cccc2c1OC[N+](c1ccccc1)=C2
InChIInChI=1S/C22H19N2O/c1-17(23-19-10-4-2-5-11-19)21-14-8-9-18-15-24(16-25-22(18)21)20-12-6-3-7-13-20/h2-15H,16H2,1H3/q+1/b23-17+
InChIKeyNAZAMPSXYFORLR-HAVVHWLPSA-N
MW327.41 g/mol
LogP4.94
Rot. Bonds3

About N-phenyl-1-(3-phenyl-2H-1,3-benzoxazin-3-ium-8-yl)ethanimine

N-phenyl-1-(3-phenyl-2H-1,3-benzoxazin-3-ium-8-yl)ethanimine (PubChem CID 20698380) has the molecular formula C22H19N2O+ and a molecular weight of 327.41 g/mol. Its IUPAC name is N-phenyl-1-(3-phenyl-2H-1,3-benzoxazin-3-ium-8-yl)ethanimine.

Molecular Properties

Compound NameN-phenyl-1-(3-phenyl-2H-1,3-benzoxazin-3-ium-8-yl)ethanimine
PubChem CID20698380
Molecular FormulaC22H19N2O+
Molecular Weight327.41 g/mol
Exact Mass327.15
IUPAC NameN-phenyl-1-(3-phenyl-2H-1,3-benzoxazin-3-ium-8-yl)ethanimine
SMILESC/C(=N\c1ccccc1)c1cccc2c1OC[N+](c1ccccc1)=C2
InChIInChI=1S/C22H19N2O/c1-17(23-19-10-4-2-5-11-19)21-14-8-9-18-15-24(16-25-22(18)21)20-12-6-3-7-13-20/h2-15H,16H2,1H3/q+1/b23-17+
InChIKeyNAZAMPSXYFORLR-HAVVHWLPSA-N
XLogP4.94
TPSA24.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-phenyl-1-(3-phenyl-2H-1,3-benzoxazin-3-ium-8-yl)ethanimine?
The IUPAC name of N-phenyl-1-(3-phenyl-2H-1,3-benzoxazin-3-ium-8-yl)ethanimine (CID 20698380) is N-phenyl-1-(3-phenyl-2H-1,3-benzoxazin-3-ium-8-yl)ethanimine.
What is the SMILES notation for N-phenyl-1-(3-phenyl-2H-1,3-benzoxazin-3-ium-8-yl)ethanimine?
The canonical SMILES for N-phenyl-1-(3-phenyl-2H-1,3-benzoxazin-3-ium-8-yl)ethanimine is C/C(=N\c1ccccc1)c1cccc2c1OC[N+](c1ccccc1)=C2.
What is the InChIKey of N-phenyl-1-(3-phenyl-2H-1,3-benzoxazin-3-ium-8-yl)ethanimine?
The InChIKey is NAZAMPSXYFORLR-HAVVHWLPSA-N. The full InChI is InChI=1S/C22H19N2O/c1-17(23-19-10-4-2-5-11-19)21-14-8-9-18-15-24(16-25-22(18)21)20-12-6-3-7-13-20/h2-15H,16H2,1H3/q+1/b23-17+.
What are the key properties of N-phenyl-1-(3-phenyl-2H-1,3-benzoxazin-3-ium-8-yl)ethanimine?
N-phenyl-1-(3-phenyl-2H-1,3-benzoxazin-3-ium-8-yl)ethanimine has a molecular weight of 327.41 g/mol, XLogP of 4.94, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-1-(3-phenyl-2H-1,3-benzoxazin-3-ium-8-yl)ethanimine is sourced from PubChem (CID 20698380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).