2,4,6-tribromo-N-[(2,5-dimethylphenyl)methyl]aniline

C15H14Br3N — CID 63425110

IUPAC2,4,6-tribromo-N-[(2,5-dimethylphenyl)methyl]aniline
SMILESCc1ccc(C)c(CNc2c(Br)cc(Br)cc2Br)c1
InChIInChI=1S/C15H14Br3N/c1-9-3-4-10(2)11(5-9)8-19-15-13(17)6-12(16)7-14(15)18/h3-7,19H,8H2,1-2H3
InChIKeyNRPSGYRODZNHBT-UHFFFAOYSA-N
MW448.00 g/mol
LogP6.20
Rot. Bonds3

About 2,4,6-tribromo-N-[(2,5-dimethylphenyl)methyl]aniline

2,4,6-tribromo-N-[(2,5-dimethylphenyl)methyl]aniline (PubChem CID 63425110) has the molecular formula C15H14Br3N and a molecular weight of 448.00 g/mol. Its IUPAC name is 2,4,6-tribromo-N-[(2,5-dimethylphenyl)methyl]aniline.

Molecular Properties

Compound Name2,4,6-tribromo-N-[(2,5-dimethylphenyl)methyl]aniline
PubChem CID63425110
Molecular FormulaC15H14Br3N
Molecular Weight448.00 g/mol
Exact Mass444.87
IUPAC Name2,4,6-tribromo-N-[(2,5-dimethylphenyl)methyl]aniline
SMILESCc1ccc(C)c(CNc2c(Br)cc(Br)cc2Br)c1
InChIInChI=1S/C15H14Br3N/c1-9-3-4-10(2)11(5-9)8-19-15-13(17)6-12(16)7-14(15)18/h3-7,19H,8H2,1-2H3
InChIKeyNRPSGYRODZNHBT-UHFFFAOYSA-N
XLogP6.20
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.00
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,4,6-tribromo-N-[(2,5-dimethylphenyl)methyl]aniline?
The IUPAC name of 2,4,6-tribromo-N-[(2,5-dimethylphenyl)methyl]aniline (CID 63425110) is 2,4,6-tribromo-N-[(2,5-dimethylphenyl)methyl]aniline.
What is the SMILES notation for 2,4,6-tribromo-N-[(2,5-dimethylphenyl)methyl]aniline?
The canonical SMILES for 2,4,6-tribromo-N-[(2,5-dimethylphenyl)methyl]aniline is Cc1ccc(C)c(CNc2c(Br)cc(Br)cc2Br)c1.
What is the InChIKey of 2,4,6-tribromo-N-[(2,5-dimethylphenyl)methyl]aniline?
The InChIKey is NRPSGYRODZNHBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Br3N/c1-9-3-4-10(2)11(5-9)8-19-15-13(17)6-12(16)7-14(15)18/h3-7,19H,8H2,1-2H3.
What are the key properties of 2,4,6-tribromo-N-[(2,5-dimethylphenyl)methyl]aniline?
2,4,6-tribromo-N-[(2,5-dimethylphenyl)methyl]aniline has a molecular weight of 448.00 g/mol, XLogP of 6.20, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tribromo-N-[(2,5-dimethylphenyl)methyl]aniline is sourced from PubChem (CID 63425110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).