N-methyl-N-[(E)-4-phenoxybut-2-enyl]benzeneamine oxide

C17H19NO2 — CID 10516125

IUPACN-methyl-N-[(E)-4-phenoxybut-2-enyl]benzeneamine oxide
SMILESC[N+]([O-])(C/C=C/COc1ccccc1)c1ccccc1
InChIInChI=1S/C17H19NO2/c1-18(19,16-10-4-2-5-11-16)14-8-9-15-20-17-12-6-3-7-13-17/h2-13H,14-15H2,1H3/b9-8+
InChIKeyBIMPNSSNGZESEF-CMDGGOBGSA-N
MW269.34 g/mol
LogP3.76
Rot. Bonds6

About N-methyl-N-[(E)-4-phenoxybut-2-enyl]benzeneamine oxide

N-methyl-N-[(E)-4-phenoxybut-2-enyl]benzeneamine oxide (PubChem CID 10516125) has the molecular formula C17H19NO2 and a molecular weight of 269.34 g/mol. Its IUPAC name is N-methyl-N-[(E)-4-phenoxybut-2-enyl]benzeneamine oxide.

Molecular Properties

Compound NameN-methyl-N-[(E)-4-phenoxybut-2-enyl]benzeneamine oxide
PubChem CID10516125
Molecular FormulaC17H19NO2
Molecular Weight269.34 g/mol
Exact Mass269.14
IUPAC NameN-methyl-N-[(E)-4-phenoxybut-2-enyl]benzeneamine oxide
SMILESC[N+]([O-])(C/C=C/COc1ccccc1)c1ccccc1
InChIInChI=1S/C17H19NO2/c1-18(19,16-10-4-2-5-11-16)14-8-9-15-20-17-12-6-3-7-13-17/h2-13H,14-15H2,1H3/b9-8+
InChIKeyBIMPNSSNGZESEF-CMDGGOBGSA-N
XLogP3.76
TPSA32.29 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

but-2-enoxybenzene
CID 564963
(E)-N-methyl-4-phenoxybut-2-en-1-amine
CID 112547311
4-phenoxybut-2-en-1-amine
CID 68864521
hexa-2,4-dienoxybenzene;titanium
CID 87665934
triethyl(3-phenoxyprop-1-enyl)silane
CID 23265308
[(E)-3-nitroprop-2-enoxy]benzene
CID 23288014
(E)-3-ethyl-6-phenoxyhex-4-en-3-ol
CID 15356978
ethane;[(2Z,4Z)-hepta-2,4,6-trienoxy]benzene
CID 142113117
1-methyl-2-(3-phenoxyprop-1-enyl)benzene
CID 174574360
CID 174846151
CID 174846151
1-methoxy-4-(3-phenoxyprop-1-enyl)benzene
CID 67215625
(E)-8-phenoxyoct-6-en-1-ol
CID 15291184

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(E)-4-phenoxybut-2-enyl]benzeneamine oxide?
The IUPAC name of N-methyl-N-[(E)-4-phenoxybut-2-enyl]benzeneamine oxide (CID 10516125) is N-methyl-N-[(E)-4-phenoxybut-2-enyl]benzeneamine oxide.
What is the SMILES notation for N-methyl-N-[(E)-4-phenoxybut-2-enyl]benzeneamine oxide?
The canonical SMILES for N-methyl-N-[(E)-4-phenoxybut-2-enyl]benzeneamine oxide is C[N+]([O-])(C/C=C/COc1ccccc1)c1ccccc1.
What is the InChIKey of N-methyl-N-[(E)-4-phenoxybut-2-enyl]benzeneamine oxide?
The InChIKey is BIMPNSSNGZESEF-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H19NO2/c1-18(19,16-10-4-2-5-11-16)14-8-9-15-20-17-12-6-3-7-13-17/h2-13H,14-15H2,1H3/b9-8+.
What are the key properties of N-methyl-N-[(E)-4-phenoxybut-2-enyl]benzeneamine oxide?
N-methyl-N-[(E)-4-phenoxybut-2-enyl]benzeneamine oxide has a molecular weight of 269.34 g/mol, XLogP of 3.76, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(E)-4-phenoxybut-2-enyl]benzeneamine oxide is sourced from PubChem (CID 10516125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).