N-(1-methoxy-3-methylbutan-2-yl)-1-phenylmethanimine oxide

C13H19NO2 — CID 14642521

IUPACN-(1-methoxy-3-methylbutan-2-yl)-1-phenylmethanimine oxide
SMILESCOCC(C(C)C)/[N+]([O-])=C/c1ccccc1
InChIInChI=1S/C13H19NO2/c1-11(2)13(10-16-3)14(15)9-12-7-5-4-6-8-12/h4-9,11,13H,10H2,1-3H3/b14-9-
InChIKeyZBWWVOQUKYVUKQ-ZROIWOOFSA-N
MW221.30 g/mol
LogP2.29
Rot. Bonds5

About N-(1-methoxy-3-methylbutan-2-yl)-1-phenylmethanimine oxide

N-(1-methoxy-3-methylbutan-2-yl)-1-phenylmethanimine oxide (PubChem CID 14642521) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is N-(1-methoxy-3-methylbutan-2-yl)-1-phenylmethanimine oxide.

Molecular Properties

Compound NameN-(1-methoxy-3-methylbutan-2-yl)-1-phenylmethanimine oxide
PubChem CID14642521
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC NameN-(1-methoxy-3-methylbutan-2-yl)-1-phenylmethanimine oxide
SMILESCOCC(C(C)C)/[N+]([O-])=C/c1ccccc1
InChIInChI=1S/C13H19NO2/c1-11(2)13(10-16-3)14(15)9-12-7-5-4-6-8-12/h4-9,11,13H,10H2,1-3H3/b14-9-
InChIKeyZBWWVOQUKYVUKQ-ZROIWOOFSA-N
XLogP2.29
TPSA35.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.29
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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Related Compounds

N-(2-methoxy-1-phenylethyl)-1-phenylmethanimine oxide
CID 14642518
1-phenyl-N-propan-2-ylmethanimine oxide
CID 10397124
1-phenyl-N-(1-phenylethyl)methanimine oxide
CID 23248118
1-phenyl-N-[(1S)-1-phenylethyl]methanimine oxide
CID 11042403
N-(1-oxo-1-phenylpropan-2-yl)-1-phenylmethanimine oxide
CID 135050849
(1-methoxy-3-methylbutan-2-yl)benzene
CID 20593836
1-methoxy-3-methyl-N-(3-phenylprop-2-enyl)butan-2-amine
CID 77055971
O-(2-methoxy-1-phenylethyl)hydroxylamine
CID 14103730
N-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]-1-phenylmethanimine oxide
CID 46868396
[(2R)-2-(methoxymethyl)-3-methylbutyl]benzene
CID 58977165
1-methoxypropan-2-ylbenzene;uranium
CID 145056385
[3-methoxy-2-(methoxymethyl)-1-phenylpropyl]benzene
CID 22140522

Frequently Asked Questions

What is the IUPAC name of N-(1-methoxy-3-methylbutan-2-yl)-1-phenylmethanimine oxide?
The IUPAC name of N-(1-methoxy-3-methylbutan-2-yl)-1-phenylmethanimine oxide (CID 14642521) is N-(1-methoxy-3-methylbutan-2-yl)-1-phenylmethanimine oxide.
What is the SMILES notation for N-(1-methoxy-3-methylbutan-2-yl)-1-phenylmethanimine oxide?
The canonical SMILES for N-(1-methoxy-3-methylbutan-2-yl)-1-phenylmethanimine oxide is COCC(C(C)C)/[N+]([O-])=C/c1ccccc1.
What is the InChIKey of N-(1-methoxy-3-methylbutan-2-yl)-1-phenylmethanimine oxide?
The InChIKey is ZBWWVOQUKYVUKQ-ZROIWOOFSA-N. The full InChI is InChI=1S/C13H19NO2/c1-11(2)13(10-16-3)14(15)9-12-7-5-4-6-8-12/h4-9,11,13H,10H2,1-3H3/b14-9-.
What are the key properties of N-(1-methoxy-3-methylbutan-2-yl)-1-phenylmethanimine oxide?
N-(1-methoxy-3-methylbutan-2-yl)-1-phenylmethanimine oxide has a molecular weight of 221.30 g/mol, XLogP of 2.29, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methoxy-3-methylbutan-2-yl)-1-phenylmethanimine oxide is sourced from PubChem (CID 14642521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).