N-phenyl-1-(3,4,5-trimethylphenyl)methanimine oxide

C16H17NO — CID 88775473

IUPACN-phenyl-1-(3,4,5-trimethylphenyl)methanimine oxide
SMILESCc1cc(C=[N+]([O-])c2ccccc2)cc(C)c1C
InChIInChI=1S/C16H17NO/c1-12-9-15(10-13(2)14(12)3)11-17(18)16-7-5-4-6-8-16/h4-11H,1-3H3
InChIKeyLDFSHBQHGDPSQK-UHFFFAOYSA-N
MW239.32 g/mol
LogP3.87
Rot. Bonds2

About N-phenyl-1-(3,4,5-trimethylphenyl)methanimine oxide

N-phenyl-1-(3,4,5-trimethylphenyl)methanimine oxide (PubChem CID 88775473) has the molecular formula C16H17NO and a molecular weight of 239.32 g/mol. Its IUPAC name is N-phenyl-1-(3,4,5-trimethylphenyl)methanimine oxide.

Molecular Properties

Compound NameN-phenyl-1-(3,4,5-trimethylphenyl)methanimine oxide
PubChem CID88775473
Molecular FormulaC16H17NO
Molecular Weight239.32 g/mol
Exact Mass239.13
IUPAC NameN-phenyl-1-(3,4,5-trimethylphenyl)methanimine oxide
SMILESCc1cc(C=[N+]([O-])c2ccccc2)cc(C)c1C
InChIInChI=1S/C16H17NO/c1-12-9-15(10-13(2)14(12)3)11-17(18)16-7-5-4-6-8-16/h4-11H,1-3H3
InChIKeyLDFSHBQHGDPSQK-UHFFFAOYSA-N
XLogP3.87
TPSA26.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-phenyl-N-(3,4,5-trimethylphenyl)methanimine oxide
CID 88774509
1-(3-cyanophenyl)-N-phenylmethanimine oxide
CID 125114778
N,1-bis(4-methylphenyl)methanimine oxide
CID 85439147
1-(4-carboxyphenyl)-N-phenylmethanimine oxide
CID 118506239
N-(3-chlorophenyl)-1-phenylmethanimine oxide
CID 12672716
N-(4-hydroxyphenyl)-1-phenylmethanimine oxide
CID 88774477
1-(5-bromo-4-methyl-6-oxopyran-2-yl)-N-phenylmethanimine oxide
CID 14948830
1-(3-fluorophenyl)-N-(4-methylphenyl)methanimine oxide
CID 88775122
5-ethenyl-1,2,3-trimethylbenzene;triphenylphosphane
CID 91183507
N-phenyl-1-(2,4,6-trichlorophenyl)methanimine oxide
CID 88775663
1-[4-methyl-2-(trifluoromethyl)phenyl]-N-phenylmethanimine oxide
CID 88775154
1-(2,5-difluorophenyl)-N-phenylmethanimine oxide
CID 88774823

Frequently Asked Questions

What is the IUPAC name of N-phenyl-1-(3,4,5-trimethylphenyl)methanimine oxide?
The IUPAC name of N-phenyl-1-(3,4,5-trimethylphenyl)methanimine oxide (CID 88775473) is N-phenyl-1-(3,4,5-trimethylphenyl)methanimine oxide.
What is the SMILES notation for N-phenyl-1-(3,4,5-trimethylphenyl)methanimine oxide?
The canonical SMILES for N-phenyl-1-(3,4,5-trimethylphenyl)methanimine oxide is Cc1cc(C=[N+]([O-])c2ccccc2)cc(C)c1C.
What is the InChIKey of N-phenyl-1-(3,4,5-trimethylphenyl)methanimine oxide?
The InChIKey is LDFSHBQHGDPSQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO/c1-12-9-15(10-13(2)14(12)3)11-17(18)16-7-5-4-6-8-16/h4-11H,1-3H3.
What are the key properties of N-phenyl-1-(3,4,5-trimethylphenyl)methanimine oxide?
N-phenyl-1-(3,4,5-trimethylphenyl)methanimine oxide has a molecular weight of 239.32 g/mol, XLogP of 3.87, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-1-(3,4,5-trimethylphenyl)methanimine oxide is sourced from PubChem (CID 88775473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).