1-[4-(dimethylamino)phenyl]-N-[(1Z)-1-hydroxyimino-2-methylpropan-2-yl]methanimine oxide

C13H19N3O2 — CID 5407754

IUPAC1-[4-(dimethylamino)phenyl]-N-[(1Z)-1-hydroxyimino-2-methylpropan-2-yl]methanimine oxide
SMILESCN(C)c1ccc(/C=[N+](\[O-])C(C)(C)/C=N\O)cc1
InChIInChI=1S/C13H19N3O2/c1-13(2,10-14-17)16(18)9-11-5-7-12(8-6-11)15(3)4/h5-10,17H,1-4H3/b14-10-,16-9-
InChIKeyGLDMRVFEDDVXQB-FUVGAYRCSA-N
MW249.31 g/mol
LogP1.92
Rot. Bonds4

About 1-[4-(dimethylamino)phenyl]-N-[(1Z)-1-hydroxyimino-2-methylpropan-2-yl]methanimine oxide

1-[4-(dimethylamino)phenyl]-N-[(1Z)-1-hydroxyimino-2-methylpropan-2-yl]methanimine oxide (PubChem CID 5407754) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 1-[4-(dimethylamino)phenyl]-N-[(1Z)-1-hydroxyimino-2-methylpropan-2-yl]methanimine oxide.

Molecular Properties

Compound Name1-[4-(dimethylamino)phenyl]-N-[(1Z)-1-hydroxyimino-2-methylpropan-2-yl]methanimine oxide
PubChem CID5407754
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name1-[4-(dimethylamino)phenyl]-N-[(1Z)-1-hydroxyimino-2-methylpropan-2-yl]methanimine oxide
SMILESCN(C)c1ccc(/C=[N+](\[O-])C(C)(C)/C=N\O)cc1
InChIInChI=1S/C13H19N3O2/c1-13(2,10-14-17)16(18)9-11-5-7-12(8-6-11)15(3)4/h5-10,17H,1-4H3/b14-10-,16-9-
InChIKeyGLDMRVFEDDVXQB-FUVGAYRCSA-N
XLogP1.92
TPSA61.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_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

[4-(dimethylamino)phenyl]methylidene-hydroxy-(1-hydroxyimino-2-methylpropan-2-yl)azanium
CID 23937511
1-(4-chlorophenyl)-N-[4-(dimethylamino)phenyl]methanimine oxide
CID 5221437
CID 102273448
CID 102273448
4-[(Z)-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]ethenyl]-N,N-dimethylaniline
CID 92530704
[(E)-2-[4-(dimethylamino)phenyl]ethenyl]boronic acid
CID 81222717
N-tert-butyl-1-(4-fluorophenyl)methanimine oxide
CID 73028065
4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3-nitrobenzoic acid
CID 639936
CID 173417054
CID 173417054
[(2E,4E)-5-[4-(dimethylamino)phenyl]penta-2,4-dienylidene]-dimethylazanium
CID 134924887
4-[(1E,4E)-5-[4-(dimethylamino)phenyl]penta-1,4-dienyl]-N,N-dimethylaniline
CID 58612965
4-N-[4-[(E)-2-[4-[(E)-2-[4-[4-(dimethylamino)-N-[4-(dimethylamino)phenyl]anilino]phenyl]ethenyl]phenyl]ethenyl]phenyl]-4-N-[4-(dimethylamino)phenyl]-1-N,1-N-dimethylbenzene-1,4-diamine
CID 166784252
[4-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]phenyl]boronic acid
CID 10017260

Frequently Asked Questions

What is the IUPAC name of 1-[4-(dimethylamino)phenyl]-N-[(1Z)-1-hydroxyimino-2-methylpropan-2-yl]methanimine oxide?
The IUPAC name of 1-[4-(dimethylamino)phenyl]-N-[(1Z)-1-hydroxyimino-2-methylpropan-2-yl]methanimine oxide (CID 5407754) is 1-[4-(dimethylamino)phenyl]-N-[(1Z)-1-hydroxyimino-2-methylpropan-2-yl]methanimine oxide.
What is the SMILES notation for 1-[4-(dimethylamino)phenyl]-N-[(1Z)-1-hydroxyimino-2-methylpropan-2-yl]methanimine oxide?
The canonical SMILES for 1-[4-(dimethylamino)phenyl]-N-[(1Z)-1-hydroxyimino-2-methylpropan-2-yl]methanimine oxide is CN(C)c1ccc(/C=[N+](\[O-])C(C)(C)/C=N\O)cc1.
What is the InChIKey of 1-[4-(dimethylamino)phenyl]-N-[(1Z)-1-hydroxyimino-2-methylpropan-2-yl]methanimine oxide?
The InChIKey is GLDMRVFEDDVXQB-FUVGAYRCSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-13(2,10-14-17)16(18)9-11-5-7-12(8-6-11)15(3)4/h5-10,17H,1-4H3/b14-10-,16-9-.
What are the key properties of 1-[4-(dimethylamino)phenyl]-N-[(1Z)-1-hydroxyimino-2-methylpropan-2-yl]methanimine oxide?
1-[4-(dimethylamino)phenyl]-N-[(1Z)-1-hydroxyimino-2-methylpropan-2-yl]methanimine oxide has a molecular weight of 249.31 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dimethylamino)phenyl]-N-[(1Z)-1-hydroxyimino-2-methylpropan-2-yl]methanimine oxide is sourced from PubChem (CID 5407754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).