N-tert-butyl-1-(2-imidazol-1-ylphenyl)methanimine oxide

C14H17N3O — CID 86597012

IUPACN-tert-butyl-1-(2-imidazol-1-ylphenyl)methanimine oxide
SMILESCC(C)(C)[N+]([O-])=Cc1ccccc1-n1ccnc1
InChIInChI=1S/C14H17N3O/c1-14(2,3)17(18)10-12-6-4-5-7-13(12)16-9-8-15-11-16/h4-11H,1-3H3
InChIKeyAZFOJVWPUBVKCX-UHFFFAOYSA-N
MW243.31 g/mol
LogP2.60
Rot. Bonds2

About N-tert-butyl-1-(2-imidazol-1-ylphenyl)methanimine oxide

N-tert-butyl-1-(2-imidazol-1-ylphenyl)methanimine oxide (PubChem CID 86597012) has the molecular formula C14H17N3O and a molecular weight of 243.31 g/mol. Its IUPAC name is N-tert-butyl-1-(2-imidazol-1-ylphenyl)methanimine oxide.

Molecular Properties

Compound NameN-tert-butyl-1-(2-imidazol-1-ylphenyl)methanimine oxide
PubChem CID86597012
Molecular FormulaC14H17N3O
Molecular Weight243.31 g/mol
Exact Mass243.14
IUPAC NameN-tert-butyl-1-(2-imidazol-1-ylphenyl)methanimine oxide
SMILESCC(C)(C)[N+]([O-])=Cc1ccccc1-n1ccnc1
InChIInChI=1S/C14H17N3O/c1-14(2,3)17(18)10-12-6-4-5-7-13(12)16-9-8-15-11-16/h4-11H,1-3H3
InChIKeyAZFOJVWPUBVKCX-UHFFFAOYSA-N
XLogP2.60
TPSA43.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

Analyze N-tert-butyl-1-(2-imidazol-1-ylphenyl)methanimine oxide 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 N-tert-butyl-1-(2-imidazol-1-ylphenyl)methanimine oxide?
The IUPAC name of N-tert-butyl-1-(2-imidazol-1-ylphenyl)methanimine oxide (CID 86597012) is N-tert-butyl-1-(2-imidazol-1-ylphenyl)methanimine oxide.
What is the SMILES notation for N-tert-butyl-1-(2-imidazol-1-ylphenyl)methanimine oxide?
The canonical SMILES for N-tert-butyl-1-(2-imidazol-1-ylphenyl)methanimine oxide is CC(C)(C)[N+]([O-])=Cc1ccccc1-n1ccnc1.
What is the InChIKey of N-tert-butyl-1-(2-imidazol-1-ylphenyl)methanimine oxide?
The InChIKey is AZFOJVWPUBVKCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O/c1-14(2,3)17(18)10-12-6-4-5-7-13(12)16-9-8-15-11-16/h4-11H,1-3H3.
What are the key properties of N-tert-butyl-1-(2-imidazol-1-ylphenyl)methanimine oxide?
N-tert-butyl-1-(2-imidazol-1-ylphenyl)methanimine oxide has a molecular weight of 243.31 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-1-(2-imidazol-1-ylphenyl)methanimine oxide is sourced from PubChem (CID 86597012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).