N-tert-butyl-2-phenoxyethanimine oxide

C12H17NO2 — CID 72789712

IUPACN-tert-butyl-2-phenoxyethanimine oxide
SMILESCC(C)(C)[N+]([O-])=CCOc1ccccc1
InChIInChI=1S/C12H17NO2/c1-12(2,3)13(14)9-10-15-11-7-5-4-6-8-11/h4-9H,10H2,1-3H3
InChIKeyCBSWMBAYGOFSEO-UHFFFAOYSA-N
MW207.27 g/mol
LogP2.44
Rot. Bonds3

About N-tert-butyl-2-phenoxyethanimine oxide

N-tert-butyl-2-phenoxyethanimine oxide (PubChem CID 72789712) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is N-tert-butyl-2-phenoxyethanimine oxide.

Molecular Properties

Compound NameN-tert-butyl-2-phenoxyethanimine oxide
PubChem CID72789712
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC NameN-tert-butyl-2-phenoxyethanimine oxide
SMILESCC(C)(C)[N+]([O-])=CCOc1ccccc1
InChIInChI=1S/C12H17NO2/c1-12(2,3)13(14)9-10-15-11-7-5-4-6-8-11/h4-9H,10H2,1-3H3
InChIKeyCBSWMBAYGOFSEO-UHFFFAOYSA-N
XLogP2.44
TPSA35.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-phenoxyethanimine oxide?
The IUPAC name of N-tert-butyl-2-phenoxyethanimine oxide (CID 72789712) is N-tert-butyl-2-phenoxyethanimine oxide.
What is the SMILES notation for N-tert-butyl-2-phenoxyethanimine oxide?
The canonical SMILES for N-tert-butyl-2-phenoxyethanimine oxide is CC(C)(C)[N+]([O-])=CCOc1ccccc1.
What is the InChIKey of N-tert-butyl-2-phenoxyethanimine oxide?
The InChIKey is CBSWMBAYGOFSEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-12(2,3)13(14)9-10-15-11-7-5-4-6-8-11/h4-9H,10H2,1-3H3.
What are the key properties of N-tert-butyl-2-phenoxyethanimine oxide?
N-tert-butyl-2-phenoxyethanimine oxide has a molecular weight of 207.27 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-phenoxyethanimine oxide is sourced from PubChem (CID 72789712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).