1-(3,5-dibromo-4-propoxyphenyl)-N-(4-ethylphenyl)methanimine

C18H19Br2NO — CID 126217272

IUPAC1-(3,5-dibromo-4-propoxyphenyl)-N-(4-ethylphenyl)methanimine
SMILESCCCOc1c(Br)cc(/C=N/c2ccc(CC)cc2)cc1Br
InChIInChI=1S/C18H19Br2NO/c1-3-9-22-18-16(19)10-14(11-17(18)20)12-21-15-7-5-13(4-2)6-8-15/h5-8,10-12H,3-4,9H2,1-2H3/b21-12+
InChIKeyKLLQWXZOGGTWKA-CIAFOILYSA-N
MW425.16 g/mol
LogP6.31
Rot. Bonds6

About 1-(3,5-dibromo-4-propoxyphenyl)-N-(4-ethylphenyl)methanimine

1-(3,5-dibromo-4-propoxyphenyl)-N-(4-ethylphenyl)methanimine (PubChem CID 126217272) has the molecular formula C18H19Br2NO and a molecular weight of 425.16 g/mol. Its IUPAC name is 1-(3,5-dibromo-4-propoxyphenyl)-N-(4-ethylphenyl)methanimine.

Molecular Properties

Compound Name1-(3,5-dibromo-4-propoxyphenyl)-N-(4-ethylphenyl)methanimine
PubChem CID126217272
Molecular FormulaC18H19Br2NO
Molecular Weight425.16 g/mol
Exact Mass422.98
IUPAC Name1-(3,5-dibromo-4-propoxyphenyl)-N-(4-ethylphenyl)methanimine
SMILESCCCOc1c(Br)cc(/C=N/c2ccc(CC)cc2)cc1Br
InChIInChI=1S/C18H19Br2NO/c1-3-9-22-18-16(19)10-14(11-17(18)20)12-21-15-7-5-13(4-2)6-8-15/h5-8,10-12H,3-4,9H2,1-2H3/b21-12+
InChIKeyKLLQWXZOGGTWKA-CIAFOILYSA-N
XLogP6.31
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.16
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dibromo-4-propoxyphenyl)-N-(4-ethylphenyl)methanimine?
The IUPAC name of 1-(3,5-dibromo-4-propoxyphenyl)-N-(4-ethylphenyl)methanimine (CID 126217272) is 1-(3,5-dibromo-4-propoxyphenyl)-N-(4-ethylphenyl)methanimine.
What is the SMILES notation for 1-(3,5-dibromo-4-propoxyphenyl)-N-(4-ethylphenyl)methanimine?
The canonical SMILES for 1-(3,5-dibromo-4-propoxyphenyl)-N-(4-ethylphenyl)methanimine is CCCOc1c(Br)cc(/C=N/c2ccc(CC)cc2)cc1Br.
What is the InChIKey of 1-(3,5-dibromo-4-propoxyphenyl)-N-(4-ethylphenyl)methanimine?
The InChIKey is KLLQWXZOGGTWKA-CIAFOILYSA-N. The full InChI is InChI=1S/C18H19Br2NO/c1-3-9-22-18-16(19)10-14(11-17(18)20)12-21-15-7-5-13(4-2)6-8-15/h5-8,10-12H,3-4,9H2,1-2H3/b21-12+.
What are the key properties of 1-(3,5-dibromo-4-propoxyphenyl)-N-(4-ethylphenyl)methanimine?
1-(3,5-dibromo-4-propoxyphenyl)-N-(4-ethylphenyl)methanimine has a molecular weight of 425.16 g/mol, XLogP of 6.31, 6 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-propoxyphenyl)-N-(4-ethylphenyl)methanimine is sourced from PubChem (CID 126217272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).