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

C14H12Br3NO — CID 28991915

IUPAC2,4,6-tribromo-N-[(2-methoxyphenyl)methyl]aniline
SMILESCOc1ccccc1CNc1c(Br)cc(Br)cc1Br
InChIInChI=1S/C14H12Br3NO/c1-19-13-5-3-2-4-9(13)8-18-14-11(16)6-10(15)7-12(14)17/h2-7,18H,8H2,1H3
InChIKeyROQITFVONDZQJU-UHFFFAOYSA-N
MW449.97 g/mol
LogP5.59
Rot. Bonds4

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

2,4,6-tribromo-N-[(2-methoxyphenyl)methyl]aniline (PubChem CID 28991915) has the molecular formula C14H12Br3NO and a molecular weight of 449.97 g/mol. Its IUPAC name is 2,4,6-tribromo-N-[(2-methoxyphenyl)methyl]aniline.

Molecular Properties

Compound Name2,4,6-tribromo-N-[(2-methoxyphenyl)methyl]aniline
PubChem CID28991915
Molecular FormulaC14H12Br3NO
Molecular Weight449.97 g/mol
Exact Mass446.85
IUPAC Name2,4,6-tribromo-N-[(2-methoxyphenyl)methyl]aniline
SMILESCOc1ccccc1CNc1c(Br)cc(Br)cc1Br
InChIInChI=1S/C14H12Br3NO/c1-19-13-5-3-2-4-9(13)8-18-14-11(16)6-10(15)7-12(14)17/h2-7,18H,8H2,1H3
InChIKeyROQITFVONDZQJU-UHFFFAOYSA-N
XLogP5.59
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.97
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2,4,6-tribromoanilino)methyl]phenol
CID 28991854
4-bromo-N-[(2-bromophenyl)methyl]-2-methoxy-6-methylaniline
CID 55193869
2,4,6-tribromo-N-[(3,5-dibromo-2-methoxyphenyl)methyl]aniline
CID 63425377
2-bromo-N-[(2-methoxyphenyl)methyl]-5-methylaniline
CID 82761234
2,6-dibromo-4-methyl-N-[(2-propan-2-yloxyphenyl)methyl]aniline
CID 43773543
4-bromo-2-N-[(2-methoxyphenyl)methyl]benzene-1,2-diamine
CID 65343041
2-bromo-4-iodo-N-[(2-methoxyphenyl)methyl]aniline
CID 114259087
2,4,6-tribromo-N-[(2,3-dimethylphenyl)methyl]aniline
CID 63425775
2-bromo-N-[(2-methoxyphenyl)methyl]-4-nitroaniline
CID 43742233
4-bromo-N-[(5-bromo-2-methoxyphenyl)methyl]-2,6-dimethylaniline
CID 63449111
4-bromo-2-[(2-methoxyphenyl)methylamino]benzonitrile
CID 24903115
5-bromo-4-methoxy-N-[(2-methoxyphenyl)methyl]pyrimidin-2-amine
CID 103726609

Frequently Asked Questions

What is the IUPAC name of 2,4,6-tribromo-N-[(2-methoxyphenyl)methyl]aniline?
The IUPAC name of 2,4,6-tribromo-N-[(2-methoxyphenyl)methyl]aniline (CID 28991915) is 2,4,6-tribromo-N-[(2-methoxyphenyl)methyl]aniline.
What is the SMILES notation for 2,4,6-tribromo-N-[(2-methoxyphenyl)methyl]aniline?
The canonical SMILES for 2,4,6-tribromo-N-[(2-methoxyphenyl)methyl]aniline is COc1ccccc1CNc1c(Br)cc(Br)cc1Br.
What is the InChIKey of 2,4,6-tribromo-N-[(2-methoxyphenyl)methyl]aniline?
The InChIKey is ROQITFVONDZQJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Br3NO/c1-19-13-5-3-2-4-9(13)8-18-14-11(16)6-10(15)7-12(14)17/h2-7,18H,8H2,1H3.
What are the key properties of 2,4,6-tribromo-N-[(2-methoxyphenyl)methyl]aniline?
2,4,6-tribromo-N-[(2-methoxyphenyl)methyl]aniline has a molecular weight of 449.97 g/mol, XLogP of 5.59, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tribromo-N-[(2-methoxyphenyl)methyl]aniline is sourced from PubChem (CID 28991915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).