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

C21H17N2O+ — CID 20698381

IUPACN-phenyl-1-(3-phenyl-2H-1,3-benzoxazin-3-ium-8-yl)methanimine
SMILESC1=[N+](c2ccccc2)COc2c1cccc2/C=N/c1ccccc1
InChIInChI=1S/C21H17N2O/c1-3-10-19(11-4-1)22-14-17-8-7-9-18-15-23(16-24-21(17)18)20-12-5-2-6-13-20/h1-15H,16H2/q+1/b22-14+
InChIKeyFBSOPGATQTZBCN-HYARGMPZSA-N
MW313.38 g/mol
LogP4.55
Rot. Bonds3

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

N-phenyl-1-(3-phenyl-2H-1,3-benzoxazin-3-ium-8-yl)methanimine (PubChem CID 20698381) has the molecular formula C21H17N2O+ and a molecular weight of 313.38 g/mol. Its IUPAC name is N-phenyl-1-(3-phenyl-2H-1,3-benzoxazin-3-ium-8-yl)methanimine.

Molecular Properties

Compound NameN-phenyl-1-(3-phenyl-2H-1,3-benzoxazin-3-ium-8-yl)methanimine
PubChem CID20698381
Molecular FormulaC21H17N2O+
Molecular Weight313.38 g/mol
Exact Mass313.13
IUPAC NameN-phenyl-1-(3-phenyl-2H-1,3-benzoxazin-3-ium-8-yl)methanimine
SMILESC1=[N+](c2ccccc2)COc2c1cccc2/C=N/c1ccccc1
InChIInChI=1S/C21H17N2O/c1-3-10-19(11-4-1)22-14-17-8-7-9-18-15-23(16-24-21(17)18)20-12-5-2-6-13-20/h1-15H,16H2/q+1/b22-14+
InChIKeyFBSOPGATQTZBCN-HYARGMPZSA-N
XLogP4.55
TPSA24.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 54.55
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)methanimine?
The IUPAC name of N-phenyl-1-(3-phenyl-2H-1,3-benzoxazin-3-ium-8-yl)methanimine (CID 20698381) is N-phenyl-1-(3-phenyl-2H-1,3-benzoxazin-3-ium-8-yl)methanimine.
What is the SMILES notation for N-phenyl-1-(3-phenyl-2H-1,3-benzoxazin-3-ium-8-yl)methanimine?
The canonical SMILES for N-phenyl-1-(3-phenyl-2H-1,3-benzoxazin-3-ium-8-yl)methanimine is C1=[N+](c2ccccc2)COc2c1cccc2/C=N/c1ccccc1.
What is the InChIKey of N-phenyl-1-(3-phenyl-2H-1,3-benzoxazin-3-ium-8-yl)methanimine?
The InChIKey is FBSOPGATQTZBCN-HYARGMPZSA-N. The full InChI is InChI=1S/C21H17N2O/c1-3-10-19(11-4-1)22-14-17-8-7-9-18-15-23(16-24-21(17)18)20-12-5-2-6-13-20/h1-15H,16H2/q+1/b22-14+.
What are the key properties of N-phenyl-1-(3-phenyl-2H-1,3-benzoxazin-3-ium-8-yl)methanimine?
N-phenyl-1-(3-phenyl-2H-1,3-benzoxazin-3-ium-8-yl)methanimine has a molecular weight of 313.38 g/mol, XLogP of 4.55, 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)methanimine is sourced from PubChem (CID 20698381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).