2,6-dibromo-4-[(2-bromo-5-methylanilino)methyl]phenol

C14H12Br3NO — CID 107741003

IUPAC2,6-dibromo-4-[(2-bromo-5-methylanilino)methyl]phenol
SMILESCc1ccc(Br)c(NCc2cc(Br)c(O)c(Br)c2)c1
InChIInChI=1S/C14H12Br3NO/c1-8-2-3-10(15)13(4-8)18-7-9-5-11(16)14(19)12(17)6-9/h2-6,18-19H,7H2,1H3
InChIKeyATSFENVWLODTJC-UHFFFAOYSA-N
MW449.97 g/mol
LogP5.60
Rot. Bonds3

About 2,6-dibromo-4-[(2-bromo-5-methylanilino)methyl]phenol

2,6-dibromo-4-[(2-bromo-5-methylanilino)methyl]phenol (PubChem CID 107741003) has the molecular formula C14H12Br3NO and a molecular weight of 449.97 g/mol. Its IUPAC name is 2,6-dibromo-4-[(2-bromo-5-methylanilino)methyl]phenol.

Molecular Properties

Compound Name2,6-dibromo-4-[(2-bromo-5-methylanilino)methyl]phenol
PubChem CID107741003
Molecular FormulaC14H12Br3NO
Molecular Weight449.97 g/mol
Exact Mass446.85
IUPAC Name2,6-dibromo-4-[(2-bromo-5-methylanilino)methyl]phenol
SMILESCc1ccc(Br)c(NCc2cc(Br)c(O)c(Br)c2)c1
InChIInChI=1S/C14H12Br3NO/c1-8-2-3-10(15)13(4-8)18-7-9-5-11(16)14(19)12(17)6-9/h2-6,18-19H,7H2,1H3
InChIKeyATSFENVWLODTJC-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-bromo-5-methyl-N-[(4-methylphenyl)methyl]aniline
CID 82760988
2,6-dibromo-4-[(2-bromo-5-methoxyanilino)methyl]phenol
CID 107740862
2-bromo-N-[(4-bromophenyl)methyl]-5-methylaniline
CID 82762026
2-bromo-5-methyl-N-[(3,4,5-trifluorophenyl)methyl]aniline
CID 82761852
2,6-dibromo-4-[(3-methylanilino)methyl]phenol
CID 103619387
2-bromo-N-[(4-bromo-3-chlorophenyl)methyl]-5-methylaniline
CID 114076624
2-bromo-N-[(3-bromophenyl)methyl]-5-methylaniline
CID 82762195
4-[(2-bromo-4-methylanilino)methyl]-2,6-dimethylphenol
CID 28932226
4-[(2-bromo-5-methylanilino)methyl]-2-methoxyphenol
CID 82762170
2,6-dibromo-4-[(4-bromo-3-methylanilino)methyl]phenol
CID 107740455
2,6-dibromo-4-[(4-chloro-2-methylanilino)methyl]phenol
CID 107740487
2-bromo-N-[(5-bromo-3-pyridinyl)methyl]-5-methylaniline
CID 104797103

Frequently Asked Questions

What is the IUPAC name of 2,6-dibromo-4-[(2-bromo-5-methylanilino)methyl]phenol?
The IUPAC name of 2,6-dibromo-4-[(2-bromo-5-methylanilino)methyl]phenol (CID 107741003) is 2,6-dibromo-4-[(2-bromo-5-methylanilino)methyl]phenol.
What is the SMILES notation for 2,6-dibromo-4-[(2-bromo-5-methylanilino)methyl]phenol?
The canonical SMILES for 2,6-dibromo-4-[(2-bromo-5-methylanilino)methyl]phenol is Cc1ccc(Br)c(NCc2cc(Br)c(O)c(Br)c2)c1.
What is the InChIKey of 2,6-dibromo-4-[(2-bromo-5-methylanilino)methyl]phenol?
The InChIKey is ATSFENVWLODTJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Br3NO/c1-8-2-3-10(15)13(4-8)18-7-9-5-11(16)14(19)12(17)6-9/h2-6,18-19H,7H2,1H3.
What are the key properties of 2,6-dibromo-4-[(2-bromo-5-methylanilino)methyl]phenol?
2,6-dibromo-4-[(2-bromo-5-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-[(2-bromo-5-methylanilino)methyl]phenol is sourced from PubChem (CID 107741003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).