1-(3,5-dibromo-4-prop-2-enoxyphenyl)-N-(2-methylphenyl)methanimine

C17H15Br2NO — CID 126207235

IUPAC1-(3,5-dibromo-4-prop-2-enoxyphenyl)-N-(2-methylphenyl)methanimine
SMILESC=CCOc1c(Br)cc(/C=N/c2ccccc2C)cc1Br
InChIInChI=1S/C17H15Br2NO/c1-3-8-21-17-14(18)9-13(10-15(17)19)11-20-16-7-5-4-6-12(16)2/h3-7,9-11H,1,8H2,2H3/b20-11+
InChIKeyLGEKXHSZTSPATO-RGVLZGJSSA-N
MW409.12 g/mol
LogP5.84
Rot. Bonds5

About 1-(3,5-dibromo-4-prop-2-enoxyphenyl)-N-(2-methylphenyl)methanimine

1-(3,5-dibromo-4-prop-2-enoxyphenyl)-N-(2-methylphenyl)methanimine (PubChem CID 126207235) has the molecular formula C17H15Br2NO and a molecular weight of 409.12 g/mol. Its IUPAC name is 1-(3,5-dibromo-4-prop-2-enoxyphenyl)-N-(2-methylphenyl)methanimine.

Molecular Properties

Compound Name1-(3,5-dibromo-4-prop-2-enoxyphenyl)-N-(2-methylphenyl)methanimine
PubChem CID126207235
Molecular FormulaC17H15Br2NO
Molecular Weight409.12 g/mol
Exact Mass406.95
IUPAC Name1-(3,5-dibromo-4-prop-2-enoxyphenyl)-N-(2-methylphenyl)methanimine
SMILESC=CCOc1c(Br)cc(/C=N/c2ccccc2C)cc1Br
InChIInChI=1S/C17H15Br2NO/c1-3-8-21-17-14(18)9-13(10-15(17)19)11-20-16-7-5-4-6-12(16)2/h3-7,9-11H,1,8H2,2H3/b20-11+
InChIKeyLGEKXHSZTSPATO-RGVLZGJSSA-N
XLogP5.84
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.12
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dibromo-4-prop-2-enoxyphenyl)-N-(2-methylphenyl)methanimine?
The IUPAC name of 1-(3,5-dibromo-4-prop-2-enoxyphenyl)-N-(2-methylphenyl)methanimine (CID 126207235) is 1-(3,5-dibromo-4-prop-2-enoxyphenyl)-N-(2-methylphenyl)methanimine.
What is the SMILES notation for 1-(3,5-dibromo-4-prop-2-enoxyphenyl)-N-(2-methylphenyl)methanimine?
The canonical SMILES for 1-(3,5-dibromo-4-prop-2-enoxyphenyl)-N-(2-methylphenyl)methanimine is C=CCOc1c(Br)cc(/C=N/c2ccccc2C)cc1Br.
What is the InChIKey of 1-(3,5-dibromo-4-prop-2-enoxyphenyl)-N-(2-methylphenyl)methanimine?
The InChIKey is LGEKXHSZTSPATO-RGVLZGJSSA-N. The full InChI is InChI=1S/C17H15Br2NO/c1-3-8-21-17-14(18)9-13(10-15(17)19)11-20-16-7-5-4-6-12(16)2/h3-7,9-11H,1,8H2,2H3/b20-11+.
What are the key properties of 1-(3,5-dibromo-4-prop-2-enoxyphenyl)-N-(2-methylphenyl)methanimine?
1-(3,5-dibromo-4-prop-2-enoxyphenyl)-N-(2-methylphenyl)methanimine has a molecular weight of 409.12 g/mol, XLogP of 5.84, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dibromo-4-prop-2-enoxyphenyl)-N-(2-methylphenyl)methanimine is sourced from PubChem (CID 126207235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).