N-tert-butyl-1-(4-methoxyphenyl)methanimine oxide

C12H17NO2 — CID 10176645

IUPACN-tert-butyl-1-(4-methoxyphenyl)methanimine oxide
SMILESCOc1ccc(/C=[N+](\[O-])C(C)(C)C)cc1
InChIInChI=1S/C12H17NO2/c1-12(2,3)13(14)9-10-5-7-11(15-4)8-6-10/h5-9H,1-4H3/b13-9-
InChIKeyORMAPJWECRKKAC-LCYFTJDESA-N
MW207.27 g/mol
LogP2.42
Rot. Bonds2

About N-tert-butyl-1-(4-methoxyphenyl)methanimine oxide

N-tert-butyl-1-(4-methoxyphenyl)methanimine oxide (PubChem CID 10176645) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is N-tert-butyl-1-(4-methoxyphenyl)methanimine oxide.

Molecular Properties

Compound NameN-tert-butyl-1-(4-methoxyphenyl)methanimine oxide
PubChem CID10176645
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC NameN-tert-butyl-1-(4-methoxyphenyl)methanimine oxide
SMILESCOc1ccc(/C=[N+](\[O-])C(C)(C)C)cc1
InChIInChI=1S/C12H17NO2/c1-12(2,3)13(14)9-10-5-7-11(15-4)8-6-10/h5-9H,1-4H3/b13-9-
InChIKeyORMAPJWECRKKAC-LCYFTJDESA-N
XLogP2.42
TPSA35.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 52.42
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-1-(4-methoxyphenyl)methanimine oxide?
The IUPAC name of N-tert-butyl-1-(4-methoxyphenyl)methanimine oxide (CID 10176645) is N-tert-butyl-1-(4-methoxyphenyl)methanimine oxide.
What is the SMILES notation for N-tert-butyl-1-(4-methoxyphenyl)methanimine oxide?
The canonical SMILES for N-tert-butyl-1-(4-methoxyphenyl)methanimine oxide is COc1ccc(/C=[N+](\[O-])C(C)(C)C)cc1.
What is the InChIKey of N-tert-butyl-1-(4-methoxyphenyl)methanimine oxide?
The InChIKey is ORMAPJWECRKKAC-LCYFTJDESA-N. The full InChI is InChI=1S/C12H17NO2/c1-12(2,3)13(14)9-10-5-7-11(15-4)8-6-10/h5-9H,1-4H3/b13-9-.
What are the key properties of N-tert-butyl-1-(4-methoxyphenyl)methanimine oxide?
N-tert-butyl-1-(4-methoxyphenyl)methanimine oxide has a molecular weight of 207.27 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-1-(4-methoxyphenyl)methanimine oxide is sourced from PubChem (CID 10176645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).