2,4-dibromo-N-[(3-bromo-4,5-dimethoxyphenyl)methyl]aniline

C15H14Br3NO2 — CID 43683217

IUPAC2,4-dibromo-N-[(3-bromo-4,5-dimethoxyphenyl)methyl]aniline
SMILESCOc1cc(CNc2ccc(Br)cc2Br)cc(Br)c1OC
InChIInChI=1S/C15H14Br3NO2/c1-20-14-6-9(5-12(18)15(14)21-2)8-19-13-4-3-10(16)7-11(13)17/h3-7,19H,8H2,1-2H3
InChIKeyKBVNDJVEMFTCCA-UHFFFAOYSA-N
MW479.99 g/mol
LogP5.60
Rot. Bonds5

About 2,4-dibromo-N-[(3-bromo-4,5-dimethoxyphenyl)methyl]aniline

2,4-dibromo-N-[(3-bromo-4,5-dimethoxyphenyl)methyl]aniline (PubChem CID 43683217) has the molecular formula C15H14Br3NO2 and a molecular weight of 479.99 g/mol. Its IUPAC name is 2,4-dibromo-N-[(3-bromo-4,5-dimethoxyphenyl)methyl]aniline.

Molecular Properties

Compound Name2,4-dibromo-N-[(3-bromo-4,5-dimethoxyphenyl)methyl]aniline
PubChem CID43683217
Molecular FormulaC15H14Br3NO2
Molecular Weight479.99 g/mol
Exact Mass476.86
IUPAC Name2,4-dibromo-N-[(3-bromo-4,5-dimethoxyphenyl)methyl]aniline
SMILESCOc1cc(CNc2ccc(Br)cc2Br)cc(Br)c1OC
InChIInChI=1S/C15H14Br3NO2/c1-20-14-6-9(5-12(18)15(14)21-2)8-19-13-4-3-10(16)7-11(13)17/h3-7,19H,8H2,1-2H3
InChIKeyKBVNDJVEMFTCCA-UHFFFAOYSA-N
XLogP5.60
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.99
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,4-dibromo-N-[(3,4-dimethoxyphenyl)methyl]aniline
CID 43683051
2-bromo-4-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]aniline
CID 1115726
5-bromo-N-[(3,5-dibromo-4-methoxyphenyl)methyl]-2-methylaniline
CID 43787845
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2,3-difluoroaniline
CID 61075731
5-bromo-N-[(3,5-dibromo-4-methoxyphenyl)methyl]-2-fluoroaniline
CID 43777556
4-bromo-N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-methylaniline
CID 43226477
2-bromo-4-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]aniline;oxalic acid
CID 17367543
5-bromo-N-[(3,5-dibromo-2-methoxyphenyl)methyl]-2-methoxyaniline
CID 63456231
2-bromo-4-[(4-bromo-2-ethylanilino)methyl]-6-methoxyphenol
CID 81287311
N-[(3,5-dibromo-4-methoxyphenyl)methyl]-4-iodo-2-methylaniline
CID 43785217
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-methylbut-3-yn-2-amine
CID 63997065
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-3-methylpentan-2-amine
CID 61463534

Frequently Asked Questions

What is the IUPAC name of 2,4-dibromo-N-[(3-bromo-4,5-dimethoxyphenyl)methyl]aniline?
The IUPAC name of 2,4-dibromo-N-[(3-bromo-4,5-dimethoxyphenyl)methyl]aniline (CID 43683217) is 2,4-dibromo-N-[(3-bromo-4,5-dimethoxyphenyl)methyl]aniline.
What is the SMILES notation for 2,4-dibromo-N-[(3-bromo-4,5-dimethoxyphenyl)methyl]aniline?
The canonical SMILES for 2,4-dibromo-N-[(3-bromo-4,5-dimethoxyphenyl)methyl]aniline is COc1cc(CNc2ccc(Br)cc2Br)cc(Br)c1OC.
What is the InChIKey of 2,4-dibromo-N-[(3-bromo-4,5-dimethoxyphenyl)methyl]aniline?
The InChIKey is KBVNDJVEMFTCCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Br3NO2/c1-20-14-6-9(5-12(18)15(14)21-2)8-19-13-4-3-10(16)7-11(13)17/h3-7,19H,8H2,1-2H3.
What are the key properties of 2,4-dibromo-N-[(3-bromo-4,5-dimethoxyphenyl)methyl]aniline?
2,4-dibromo-N-[(3-bromo-4,5-dimethoxyphenyl)methyl]aniline has a molecular weight of 479.99 g/mol, XLogP of 5.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibromo-N-[(3-bromo-4,5-dimethoxyphenyl)methyl]aniline is sourced from PubChem (CID 43683217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).