4-N-(3-bromo-4-iodophenyl)-2-chloro-5-methylbenzene-1,4-diamine

C13H11BrClIN2 — CID 114261885

IUPAC4-N-(3-bromo-4-iodophenyl)-2-chloro-5-methylbenzene-1,4-diamine
SMILESCc1cc(N)c(Cl)cc1Nc1ccc(I)c(Br)c1
InChIInChI=1S/C13H11BrClIN2/c1-7-4-12(17)10(15)6-13(7)18-8-2-3-11(16)9(14)5-8/h2-6,18H,17H2,1H3
InChIKeyTVFMRXPLJPAIRJ-UHFFFAOYSA-N
MW437.51 g/mol
LogP5.34
Rot. Bonds2

About 4-N-(3-bromo-4-iodophenyl)-2-chloro-5-methylbenzene-1,4-diamine

4-N-(3-bromo-4-iodophenyl)-2-chloro-5-methylbenzene-1,4-diamine (PubChem CID 114261885) has the molecular formula C13H11BrClIN2 and a molecular weight of 437.51 g/mol. Its IUPAC name is 4-N-(3-bromo-4-iodophenyl)-2-chloro-5-methylbenzene-1,4-diamine.

Molecular Properties

Compound Name4-N-(3-bromo-4-iodophenyl)-2-chloro-5-methylbenzene-1,4-diamine
PubChem CID114261885
Molecular FormulaC13H11BrClIN2
Molecular Weight437.51 g/mol
Exact Mass435.88
IUPAC Name4-N-(3-bromo-4-iodophenyl)-2-chloro-5-methylbenzene-1,4-diamine
SMILESCc1cc(N)c(Cl)cc1Nc1ccc(I)c(Br)c1
InChIInChI=1S/C13H11BrClIN2/c1-7-4-12(17)10(15)6-13(7)18-8-2-3-11(16)9(14)5-8/h2-6,18H,17H2,1H3
InChIKeyTVFMRXPLJPAIRJ-UHFFFAOYSA-N
XLogP5.34
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.51
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-N-(6-bromonaphthalen-2-yl)-2-chloro-5-methylbenzene-1,4-diamine
CID 115555150
4-N-(5-bromo-2-methylphenyl)-2-chloro-5-methylbenzene-1,4-diamine
CID 115554624
1-N-(3-bromo-4-iodophenyl)-4-iodobenzene-1,2-diamine
CID 114261880
3-(4-amino-5-chloro-2-methylanilino)benzonitrile
CID 113334167
2-[4-(4-amino-5-chloro-2-methylanilino)phenyl]acetonitrile
CID 115554858
2-chloro-4-N-(5-chloro-2-methylphenyl)-5-methylbenzene-1,4-diamine
CID 115554524
N-(4-amino-5-chloro-2-methylphenyl)-2-bromo-4-methylbenzamide
CID 104667657
4-chloro-5-fluoro-2-N-(3-iodo-4-methylphenyl)benzene-1,2-diamine
CID 114257054
2-chloro-4-N,5-dimethylbenzene-1,4-diamine
CID 79006794
4-N-(3-bromo-4-iodophenyl)-5-methylpyrimidine-2,4-diamine
CID 114262803
2-(3-bromo-4-iodoanilino)-6-chlorobenzonitrile
CID 114262114
N-(4-amino-5-chloro-2-methylphenyl)-4-bromo-2-methylbenzamide
CID 104667361

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-bromo-4-iodophenyl)-2-chloro-5-methylbenzene-1,4-diamine?
The IUPAC name of 4-N-(3-bromo-4-iodophenyl)-2-chloro-5-methylbenzene-1,4-diamine (CID 114261885) is 4-N-(3-bromo-4-iodophenyl)-2-chloro-5-methylbenzene-1,4-diamine.
What is the SMILES notation for 4-N-(3-bromo-4-iodophenyl)-2-chloro-5-methylbenzene-1,4-diamine?
The canonical SMILES for 4-N-(3-bromo-4-iodophenyl)-2-chloro-5-methylbenzene-1,4-diamine is Cc1cc(N)c(Cl)cc1Nc1ccc(I)c(Br)c1.
What is the InChIKey of 4-N-(3-bromo-4-iodophenyl)-2-chloro-5-methylbenzene-1,4-diamine?
The InChIKey is TVFMRXPLJPAIRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrClIN2/c1-7-4-12(17)10(15)6-13(7)18-8-2-3-11(16)9(14)5-8/h2-6,18H,17H2,1H3.
What are the key properties of 4-N-(3-bromo-4-iodophenyl)-2-chloro-5-methylbenzene-1,4-diamine?
4-N-(3-bromo-4-iodophenyl)-2-chloro-5-methylbenzene-1,4-diamine has a molecular weight of 437.51 g/mol, XLogP of 5.34, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-bromo-4-iodophenyl)-2-chloro-5-methylbenzene-1,4-diamine is sourced from PubChem (CID 114261885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).