3,4-dibromoaniline;3,4-dibromo-N-methylaniline

C13H12Br4N2 — CID 158506883

IUPAC3,4-dibromoaniline;3,4-dibromo-N-methylaniline
SMILESCNc1ccc(Br)c(Br)c1.Nc1ccc(Br)c(Br)c1
InChIInChI=1S/C7H7Br2N.C6H5Br2N/c1-10-5-2-3-6(8)7(9)4-5;7-5-2-1-4(9)3-6(5)8/h2-4,10H,1H3;1-3H,9H2
InChIKeyHKOKQCGOBXLSRW-UHFFFAOYSA-N
MW515.87 g/mol
LogP6.05
Rot. Bonds1

About 3,4-dibromoaniline;3,4-dibromo-N-methylaniline

3,4-dibromoaniline;3,4-dibromo-N-methylaniline (PubChem CID 158506883) has the molecular formula C13H12Br4N2 and a molecular weight of 515.87 g/mol. Its IUPAC name is 3,4-dibromoaniline;3,4-dibromo-N-methylaniline.

Molecular Properties

Compound Name3,4-dibromoaniline;3,4-dibromo-N-methylaniline
PubChem CID158506883
Molecular FormulaC13H12Br4N2
Molecular Weight515.87 g/mol
Exact Mass511.77
IUPAC Name3,4-dibromoaniline;3,4-dibromo-N-methylaniline
SMILESCNc1ccc(Br)c(Br)c1.Nc1ccc(Br)c(Br)c1
InChIInChI=1S/C7H7Br2N.C6H5Br2N/c1-10-5-2-3-6(8)7(9)4-5;7-5-2-1-4(9)3-6(5)8/h2-4,10H,1H3;1-3H,9H2
InChIKeyHKOKQCGOBXLSRW-UHFFFAOYSA-N
XLogP6.05
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.87
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-amino-2-[(E)-2-[4-(methylamino)-2-sulfanylphenyl]ethenyl]benzenethiol
CID 143879273
1-(4-amino-2-bromophenyl)-3-(4-methylphenyl)urea
CID 43551396
5-amino-2-bromo-N-methylbenzenesulfonamide
CID 65201802
4-bromo-3-ethoxy-N-methylaniline
CID 175242826
3-N-[4-(methylamino)phenyl]benzene-1,3-diamine
CID 122513645
4-N-(3-bromo-4-methylphenyl)-1-N-methylbenzene-1,4-diamine
CID 117027243
4-bromo-3-trimethylsilylaniline
CID 89139110
5-amino-2-bromophenol
CID 10130284
4-N-(4-bromo-3-methoxyphenyl)benzene-1,4-diamine
CID 82857790
5-amino-2-(4-bromo-3-methylanilino)benzamide
CID 61306866
1-(4-amino-2-bromophenyl)-3-(4-methoxyphenyl)urea
CID 43551408
2-amino-4-(methylamino)benzenethiol;ethane
CID 142272168

Frequently Asked Questions

What is the IUPAC name of 3,4-dibromoaniline;3,4-dibromo-N-methylaniline?
The IUPAC name of 3,4-dibromoaniline;3,4-dibromo-N-methylaniline (CID 158506883) is 3,4-dibromoaniline;3,4-dibromo-N-methylaniline.
What is the SMILES notation for 3,4-dibromoaniline;3,4-dibromo-N-methylaniline?
The canonical SMILES for 3,4-dibromoaniline;3,4-dibromo-N-methylaniline is CNc1ccc(Br)c(Br)c1.Nc1ccc(Br)c(Br)c1.
What is the InChIKey of 3,4-dibromoaniline;3,4-dibromo-N-methylaniline?
The InChIKey is HKOKQCGOBXLSRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7Br2N.C6H5Br2N/c1-10-5-2-3-6(8)7(9)4-5;7-5-2-1-4(9)3-6(5)8/h2-4,10H,1H3;1-3H,9H2.
What are the key properties of 3,4-dibromoaniline;3,4-dibromo-N-methylaniline?
3,4-dibromoaniline;3,4-dibromo-N-methylaniline has a molecular weight of 515.87 g/mol, XLogP of 6.05, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dibromoaniline;3,4-dibromo-N-methylaniline is sourced from PubChem (CID 158506883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).