4-methylaniline;2,4,6-tribromoaniline

C13H13Br3N2 — CID 67732885

IUPAC4-methylaniline;2,4,6-tribromoaniline
SMILESCc1ccc(N)cc1.Nc1c(Br)cc(Br)cc1Br
InChIInChI=1S/C7H9N.C6H4Br3N/c1-6-2-4-7(8)5-3-6;7-3-1-4(8)6(10)5(9)2-3/h2-5H,8H2,1H3;1-2H,10H2
InChIKeyQVZGZTCHVBEYSB-UHFFFAOYSA-N
MW436.97 g/mol
LogP5.13
Rot. Bonds

About 4-methylaniline;2,4,6-tribromoaniline

4-methylaniline;2,4,6-tribromoaniline (PubChem CID 67732885) has the molecular formula C13H13Br3N2 and a molecular weight of 436.97 g/mol. Its IUPAC name is 4-methylaniline;2,4,6-tribromoaniline.

Molecular Properties

Compound Name4-methylaniline;2,4,6-tribromoaniline
PubChem CID67732885
Molecular FormulaC13H13Br3N2
Molecular Weight436.97 g/mol
Exact Mass433.86
IUPAC Name4-methylaniline;2,4,6-tribromoaniline
SMILESCc1ccc(N)cc1.Nc1c(Br)cc(Br)cc1Br
InChIInChI=1S/C7H9N.C6H4Br3N/c1-6-2-4-7(8)5-3-6;7-3-1-4(8)6(10)5(9)2-3/h2-5H,8H2,1H3;1-2H,10H2
InChIKeyQVZGZTCHVBEYSB-UHFFFAOYSA-N
XLogP5.13
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.97
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-methylaniline;trihydrofluoride
CID 70169513
4-methylaniline trifluoride
CID 22627679
CID 173375065
CID 173375065
2,4-dibromo-6-methylaniline;dihydrobromide
CID 175177436
ethane;4-(4-methylphenyl)aniline
CID 142892908
2-bromo-4-fluoro-1-methylbenzene;ethane;4-methylaniline
CID 142152830
ethane;4-methylaniline;molecular hydrogen;hydrate
CID 144555420
4-methylaniline;sulfur trioxide
CID 158922912
2,6-dibromoaniline;3,5-dibromoaniline
CID 139537880
4-[3-[4-[4-(4-methylphenyl)phenyl]phenyl]phenyl]aniline
CID 131995519
4-[1-(2-bromo-4-methylphenoxy)ethyl]aniline
CID 61262605
4-(4-amino-3-methylphenyl)-2-methylaniline;carbanide;ethane;4-methylaniline;yttrium
CID 159328687

Frequently Asked Questions

What is the IUPAC name of 4-methylaniline;2,4,6-tribromoaniline?
The IUPAC name of 4-methylaniline;2,4,6-tribromoaniline (CID 67732885) is 4-methylaniline;2,4,6-tribromoaniline.
What is the SMILES notation for 4-methylaniline;2,4,6-tribromoaniline?
The canonical SMILES for 4-methylaniline;2,4,6-tribromoaniline is Cc1ccc(N)cc1.Nc1c(Br)cc(Br)cc1Br.
What is the InChIKey of 4-methylaniline;2,4,6-tribromoaniline?
The InChIKey is QVZGZTCHVBEYSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N.C6H4Br3N/c1-6-2-4-7(8)5-3-6;7-3-1-4(8)6(10)5(9)2-3/h2-5H,8H2,1H3;1-2H,10H2.
What are the key properties of 4-methylaniline;2,4,6-tribromoaniline?
4-methylaniline;2,4,6-tribromoaniline has a molecular weight of 436.97 g/mol, XLogP of 5.13, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylaniline;2,4,6-tribromoaniline is sourced from PubChem (CID 67732885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).