2,6-dibromo-4-[(4-bromo-3-methylanilino)methyl]phenol

C14H12Br3NO — CID 107740455

IUPAC2,6-dibromo-4-[(4-bromo-3-methylanilino)methyl]phenol
SMILESCc1cc(NCc2cc(Br)c(O)c(Br)c2)ccc1Br
InChIInChI=1S/C14H12Br3NO/c1-8-4-10(2-3-11(8)15)18-7-9-5-12(16)14(19)13(17)6-9/h2-6,18-19H,7H2,1H3
InChIKeyAIFUDADQDBRJSC-UHFFFAOYSA-N
MW449.97 g/mol
LogP5.60
Rot. Bonds3

About 2,6-dibromo-4-[(4-bromo-3-methylanilino)methyl]phenol

2,6-dibromo-4-[(4-bromo-3-methylanilino)methyl]phenol (PubChem CID 107740455) has the molecular formula C14H12Br3NO and a molecular weight of 449.97 g/mol. Its IUPAC name is 2,6-dibromo-4-[(4-bromo-3-methylanilino)methyl]phenol.

Molecular Properties

Compound Name2,6-dibromo-4-[(4-bromo-3-methylanilino)methyl]phenol
PubChem CID107740455
Molecular FormulaC14H12Br3NO
Molecular Weight449.97 g/mol
Exact Mass446.85
IUPAC Name2,6-dibromo-4-[(4-bromo-3-methylanilino)methyl]phenol
SMILESCc1cc(NCc2cc(Br)c(O)c(Br)c2)ccc1Br
InChIInChI=1S/C14H12Br3NO/c1-8-4-10(2-3-11(8)15)18-7-9-5-12(16)14(19)13(17)6-9/h2-6,18-19H,7H2,1H3
InChIKeyAIFUDADQDBRJSC-UHFFFAOYSA-N
XLogP5.60
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.97
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2,6-dibromo-4-[(3-hydroxy-4-methylanilino)methyl]phenol
CID 107741199
2-bromo-4-[(4-bromo-3-methylanilino)methyl]phenol
CID 60962378
2,6-dibromo-4-[(3-methylanilino)methyl]phenol
CID 103619387
4-bromo-N-[(3-bromo-4-methoxyphenyl)methyl]-3-methylaniline
CID 993814
4-bromo-N-[(3-fluoro-4-methylphenyl)methyl]-3-methylaniline
CID 63645668
4-[(4-bromo-3-methylphenyl)methylamino]-2-fluorophenol
CID 66473251
2-bromo-4-[(3-hydroxy-4-methylanilino)methyl]-6-methoxyphenol
CID 107700951
2,6-dibromo-4-[(2-bromo-5-methylanilino)methyl]phenol
CID 107741003
N-[(4-bromo-3-methylphenyl)methyl]naphthalen-2-amine
CID 66475011
4-bromo-N-[(5-bromo-3-pyridinyl)methyl]-3-methylaniline
CID 104796643
4-bromo-N-[(2-bromophenyl)methyl]-3-methylaniline
CID 28537521
4-bromo-N-ethyl-3-methylaniline;hydrochloride
CID 75530858

Frequently Asked Questions

What is the IUPAC name of 2,6-dibromo-4-[(4-bromo-3-methylanilino)methyl]phenol?
The IUPAC name of 2,6-dibromo-4-[(4-bromo-3-methylanilino)methyl]phenol (CID 107740455) is 2,6-dibromo-4-[(4-bromo-3-methylanilino)methyl]phenol.
What is the SMILES notation for 2,6-dibromo-4-[(4-bromo-3-methylanilino)methyl]phenol?
The canonical SMILES for 2,6-dibromo-4-[(4-bromo-3-methylanilino)methyl]phenol is Cc1cc(NCc2cc(Br)c(O)c(Br)c2)ccc1Br.
What is the InChIKey of 2,6-dibromo-4-[(4-bromo-3-methylanilino)methyl]phenol?
The InChIKey is AIFUDADQDBRJSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Br3NO/c1-8-4-10(2-3-11(8)15)18-7-9-5-12(16)14(19)13(17)6-9/h2-6,18-19H,7H2,1H3.
What are the key properties of 2,6-dibromo-4-[(4-bromo-3-methylanilino)methyl]phenol?
2,6-dibromo-4-[(4-bromo-3-methylanilino)methyl]phenol has a molecular weight of 449.97 g/mol, XLogP of 5.60, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dibromo-4-[(4-bromo-3-methylanilino)methyl]phenol is sourced from PubChem (CID 107740455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).