1-N-(2-bromo-5-chloro-4-methylphenyl)-2-iodobenzene-1,4-diamine

C13H11BrClIN2 — CID 113445347

IUPAC1-N-(2-bromo-5-chloro-4-methylphenyl)-2-iodobenzene-1,4-diamine
SMILESCc1cc(Br)c(Nc2ccc(N)cc2I)cc1Cl
InChIInChI=1S/C13H11BrClIN2/c1-7-4-9(14)13(6-10(7)15)18-12-3-2-8(17)5-11(12)16/h2-6,18H,17H2,1H3
InChIKeyTXZXOZZSTQWVDG-UHFFFAOYSA-N
MW437.51 g/mol
LogP5.34
Rot. Bonds2

About 1-N-(2-bromo-5-chloro-4-methylphenyl)-2-iodobenzene-1,4-diamine

1-N-(2-bromo-5-chloro-4-methylphenyl)-2-iodobenzene-1,4-diamine (PubChem CID 113445347) has the molecular formula C13H11BrClIN2 and a molecular weight of 437.51 g/mol. Its IUPAC name is 1-N-(2-bromo-5-chloro-4-methylphenyl)-2-iodobenzene-1,4-diamine.

Molecular Properties

Compound Name1-N-(2-bromo-5-chloro-4-methylphenyl)-2-iodobenzene-1,4-diamine
PubChem CID113445347
Molecular FormulaC13H11BrClIN2
Molecular Weight437.51 g/mol
Exact Mass435.88
IUPAC Name1-N-(2-bromo-5-chloro-4-methylphenyl)-2-iodobenzene-1,4-diamine
SMILESCc1cc(Br)c(Nc2ccc(N)cc2I)cc1Cl
InChIInChI=1S/C13H11BrClIN2/c1-7-4-9(14)13(6-10(7)15)18-12-3-2-8(17)5-11(12)16/h2-6,18H,17H2,1H3
InChIKeyTXZXOZZSTQWVDG-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

5-amino-2-(2-bromo-5-chloro-4-methylanilino)benzonitrile
CID 104722313
1-N-(4-chloro-2-iodophenyl)-2-methylbenzene-1,4-diamine
CID 107634251
1-N-(2-bromo-5-chloro-4-methylphenyl)-4-methoxybenzene-1,2-diamine
CID 104722286
4-(2-bromo-5-chloro-4-methylanilino)-3-chlorobenzonitrile
CID 104723763
4-bromo-2-N-(2-bromo-5-chloro-4-methylphenyl)-5-fluorobenzene-1,2-diamine
CID 116736258
methyl 3-amino-4-(2-bromo-5-chloro-4-methylanilino)benzoate
CID 104725063
2-amino-3-(2-bromo-5-chloro-4-methylanilino)benzoic acid
CID 104725056
1-N-(4-bromo-2,3-dichlorophenyl)-2-methylbenzene-1,4-diamine
CID 114001530
3-bromo-4-(2,5-dichloro-4-methylanilino)benzenecarbothioamide
CID 104727258
2-(2-bromo-5-chloro-4-methylanilino)-4-chlorobenzenecarbothioamide
CID 104723833
N-(4-amino-2-bromophenyl)-3-chloro-4-methylbenzamide
CID 63194298
1-N-(5-bromo-2-fluorophenyl)-2-iodobenzene-1,4-diamine
CID 66093745

Frequently Asked Questions

What is the IUPAC name of 1-N-(2-bromo-5-chloro-4-methylphenyl)-2-iodobenzene-1,4-diamine?
The IUPAC name of 1-N-(2-bromo-5-chloro-4-methylphenyl)-2-iodobenzene-1,4-diamine (CID 113445347) is 1-N-(2-bromo-5-chloro-4-methylphenyl)-2-iodobenzene-1,4-diamine.
What is the SMILES notation for 1-N-(2-bromo-5-chloro-4-methylphenyl)-2-iodobenzene-1,4-diamine?
The canonical SMILES for 1-N-(2-bromo-5-chloro-4-methylphenyl)-2-iodobenzene-1,4-diamine is Cc1cc(Br)c(Nc2ccc(N)cc2I)cc1Cl.
What is the InChIKey of 1-N-(2-bromo-5-chloro-4-methylphenyl)-2-iodobenzene-1,4-diamine?
The InChIKey is TXZXOZZSTQWVDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrClIN2/c1-7-4-9(14)13(6-10(7)15)18-12-3-2-8(17)5-11(12)16/h2-6,18H,17H2,1H3.
What are the key properties of 1-N-(2-bromo-5-chloro-4-methylphenyl)-2-iodobenzene-1,4-diamine?
1-N-(2-bromo-5-chloro-4-methylphenyl)-2-iodobenzene-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 1-N-(2-bromo-5-chloro-4-methylphenyl)-2-iodobenzene-1,4-diamine is sourced from PubChem (CID 113445347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).