4-[(2,6-dibromo-4-methylanilino)methyl]benzene-1,3-diol

C14H13Br2NO2 — CID 28984202

IUPAC4-[(2,6-dibromo-4-methylanilino)methyl]benzene-1,3-diol
SMILESCc1cc(Br)c(NCc2ccc(O)cc2O)c(Br)c1
InChIInChI=1S/C14H13Br2NO2/c1-8-4-11(15)14(12(16)5-8)17-7-9-2-3-10(18)6-13(9)19/h2-6,17-19H,7H2,1H3
InChIKeyCAXAZXYFJSYIBL-UHFFFAOYSA-N
MW387.07 g/mol
LogP4.54
Rot. Bonds3

About 4-[(2,6-dibromo-4-methylanilino)methyl]benzene-1,3-diol

4-[(2,6-dibromo-4-methylanilino)methyl]benzene-1,3-diol (PubChem CID 28984202) has the molecular formula C14H13Br2NO2 and a molecular weight of 387.07 g/mol. Its IUPAC name is 4-[(2,6-dibromo-4-methylanilino)methyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[(2,6-dibromo-4-methylanilino)methyl]benzene-1,3-diol
PubChem CID28984202
Molecular FormulaC14H13Br2NO2
Molecular Weight387.07 g/mol
Exact Mass384.93
IUPAC Name4-[(2,6-dibromo-4-methylanilino)methyl]benzene-1,3-diol
SMILESCc1cc(Br)c(NCc2ccc(O)cc2O)c(Br)c1
InChIInChI=1S/C14H13Br2NO2/c1-8-4-11(15)14(12(16)5-8)17-7-9-2-3-10(18)6-13(9)19/h2-6,17-19H,7H2,1H3
InChIKeyCAXAZXYFJSYIBL-UHFFFAOYSA-N
XLogP4.54
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.07
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-bromo-2,6-difluoroanilino)methyl]benzene-1,3-diol
CID 65468517
4-[(5-bromo-4-fluoro-2-methylanilino)methyl]benzene-1,3-diol
CID 103271230
4-[(4-bromo-2,6-dichloroanilino)methyl]benzene-1,3-diol
CID 28993144
4-[(2,6-dibromo-4-methylanilino)methyl]-2-fluorophenol
CID 107685346
2,6-dibromo-N-[(2,5-dimethylphenyl)methyl]-4-methylaniline
CID 63422057
2-[(2,4,6-tribromoanilino)methyl]phenol
CID 28991854
2,6-dibromo-N-[(2-bromo-5-chlorophenyl)methyl]-4-methylaniline
CID 66161248
4-[(2,6-dibromo-4-methylanilino)methyl]-3-fluorobenzonitrile
CID 28991488
4-[[(2,4-dihydroxyphenyl)methylamino]methyl]benzene-1,3-diol
CID 154092442
4-[(2-hydroxyanilino)methyl]benzene-1,3-diol
CID 21321428
2-[(2-bromo-4,6-dimethylanilino)methyl]-6-fluorophenol
CID 112607112
4-[(2-bromo-4-methyl-5-nitroanilino)methyl]benzene-1,3-diol
CID 104814948

Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-dibromo-4-methylanilino)methyl]benzene-1,3-diol?
The IUPAC name of 4-[(2,6-dibromo-4-methylanilino)methyl]benzene-1,3-diol (CID 28984202) is 4-[(2,6-dibromo-4-methylanilino)methyl]benzene-1,3-diol.
What is the SMILES notation for 4-[(2,6-dibromo-4-methylanilino)methyl]benzene-1,3-diol?
The canonical SMILES for 4-[(2,6-dibromo-4-methylanilino)methyl]benzene-1,3-diol is Cc1cc(Br)c(NCc2ccc(O)cc2O)c(Br)c1.
What is the InChIKey of 4-[(2,6-dibromo-4-methylanilino)methyl]benzene-1,3-diol?
The InChIKey is CAXAZXYFJSYIBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Br2NO2/c1-8-4-11(15)14(12(16)5-8)17-7-9-2-3-10(18)6-13(9)19/h2-6,17-19H,7H2,1H3.
What are the key properties of 4-[(2,6-dibromo-4-methylanilino)methyl]benzene-1,3-diol?
4-[(2,6-dibromo-4-methylanilino)methyl]benzene-1,3-diol has a molecular weight of 387.07 g/mol, XLogP of 4.54, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-dibromo-4-methylanilino)methyl]benzene-1,3-diol is sourced from PubChem (CID 28984202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).