2,4-dibromo-6-[(4-bromoanilino)methyl]phenol

C13H10Br3NO — CID 56659707

IUPAC2,4-dibromo-6-[(4-bromoanilino)methyl]phenol
SMILESOc1c(Br)cc(Br)cc1CNc1ccc(Br)cc1
InChIInChI=1S/C13H10Br3NO/c14-9-1-3-11(4-2-9)17-7-8-5-10(15)6-12(16)13(8)18/h1-6,17-18H,7H2
InChIKeyKDWDCJGSWIWOHN-UHFFFAOYSA-N
MW435.94 g/mol
LogP5.29
Rot. Bonds3

About 2,4-dibromo-6-[(4-bromoanilino)methyl]phenol

2,4-dibromo-6-[(4-bromoanilino)methyl]phenol (PubChem CID 56659707) has the molecular formula C13H10Br3NO and a molecular weight of 435.94 g/mol. Its IUPAC name is 2,4-dibromo-6-[(4-bromoanilino)methyl]phenol.

Molecular Properties

Compound Name2,4-dibromo-6-[(4-bromoanilino)methyl]phenol
PubChem CID56659707
Molecular FormulaC13H10Br3NO
Molecular Weight435.94 g/mol
Exact Mass432.83
IUPAC Name2,4-dibromo-6-[(4-bromoanilino)methyl]phenol
SMILESOc1c(Br)cc(Br)cc1CNc1ccc(Br)cc1
InChIInChI=1S/C13H10Br3NO/c14-9-1-3-11(4-2-9)17-7-8-5-10(15)6-12(16)13(8)18/h1-6,17-18H,7H2
InChIKeyKDWDCJGSWIWOHN-UHFFFAOYSA-N
XLogP5.29
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.94
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-dibromo-6-[(4-bromoanilino)methyl]phenol?
The IUPAC name of 2,4-dibromo-6-[(4-bromoanilino)methyl]phenol (CID 56659707) is 2,4-dibromo-6-[(4-bromoanilino)methyl]phenol.
What is the SMILES notation for 2,4-dibromo-6-[(4-bromoanilino)methyl]phenol?
The canonical SMILES for 2,4-dibromo-6-[(4-bromoanilino)methyl]phenol is Oc1c(Br)cc(Br)cc1CNc1ccc(Br)cc1.
What is the InChIKey of 2,4-dibromo-6-[(4-bromoanilino)methyl]phenol?
The InChIKey is KDWDCJGSWIWOHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Br3NO/c14-9-1-3-11(4-2-9)17-7-8-5-10(15)6-12(16)13(8)18/h1-6,17-18H,7H2.
What are the key properties of 2,4-dibromo-6-[(4-bromoanilino)methyl]phenol?
2,4-dibromo-6-[(4-bromoanilino)methyl]phenol has a molecular weight of 435.94 g/mol, XLogP of 5.29, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibromo-6-[(4-bromoanilino)methyl]phenol is sourced from PubChem (CID 56659707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).