2-bromo-1-N-(2,5-dichlorophenyl)-5-methylbenzene-1,4-diamine

C13H11BrCl2N2 — CID 114048136

IUPAC2-bromo-1-N-(2,5-dichlorophenyl)-5-methylbenzene-1,4-diamine
SMILESCc1cc(Nc2cc(Cl)ccc2Cl)c(Br)cc1N
InChIInChI=1S/C13H11BrCl2N2/c1-7-4-12(9(14)6-11(7)17)18-13-5-8(15)2-3-10(13)16/h2-6,18H,17H2,1H3
InChIKeyMUOFWOXVGNWZNT-UHFFFAOYSA-N
MW346.06 g/mol
LogP5.39
Rot. Bonds2

About 2-bromo-1-N-(2,5-dichlorophenyl)-5-methylbenzene-1,4-diamine

2-bromo-1-N-(2,5-dichlorophenyl)-5-methylbenzene-1,4-diamine (PubChem CID 114048136) has the molecular formula C13H11BrCl2N2 and a molecular weight of 346.06 g/mol. Its IUPAC name is 2-bromo-1-N-(2,5-dichlorophenyl)-5-methylbenzene-1,4-diamine.

Molecular Properties

Compound Name2-bromo-1-N-(2,5-dichlorophenyl)-5-methylbenzene-1,4-diamine
PubChem CID114048136
Molecular FormulaC13H11BrCl2N2
Molecular Weight346.06 g/mol
Exact Mass343.95
IUPAC Name2-bromo-1-N-(2,5-dichlorophenyl)-5-methylbenzene-1,4-diamine
SMILESCc1cc(Nc2cc(Cl)ccc2Cl)c(Br)cc1N
InChIInChI=1S/C13H11BrCl2N2/c1-7-4-12(9(14)6-11(7)17)18-13-5-8(15)2-3-10(13)16/h2-6,18H,17H2,1H3
InChIKeyMUOFWOXVGNWZNT-UHFFFAOYSA-N
XLogP5.39
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.06
LogP ≤ 55.39
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

2-bromo-1-N-(2-chloro-5-fluorophenyl)-5-methylbenzene-1,4-diamine
CID 114048359
1-N-(2-bromo-5-chlorophenyl)-3-methylbenzene-1,2-diamine
CID 114041326
2-chloro-4-N-(5-chloro-2-methylphenyl)-5-methylbenzene-1,4-diamine
CID 115554524
2-(2-bromo-5-chloro-4-methylanilino)-4-chlorobenzenecarbothioamide
CID 104723833
4-bromo-1-N-(5-chloro-2-methylphenyl)benzene-1,2-diamine
CID 29067533
4-chloro-1-N-(5-chloro-2-methylphenyl)benzene-1,2-diamine
CID 29067539
1-N-(5-chloro-2-fluorophenyl)-4-fluoro-5-methylbenzene-1,2-diamine
CID 103589946
2-N-(2-bromo-4-chlorophenyl)-5-methylpyridine-2,4-diamine
CID 83265167
4-bromo-1-N-(5-bromo-2-chlorophenyl)-5-fluorobenzene-1,2-diamine
CID 66112308
4-bromo-2-N-(2-bromo-5-chloro-4-methylphenyl)-5-fluorobenzene-1,2-diamine
CID 116736258
1-N-(4-bromo-2-methylphenyl)-4-chlorobenzene-1,2-diamine
CID 29066657
4-chloro-2-N-(4-chloro-2-methoxy-5-methylphenyl)benzene-1,2-diamine
CID 115468524

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-N-(2,5-dichlorophenyl)-5-methylbenzene-1,4-diamine?
The IUPAC name of 2-bromo-1-N-(2,5-dichlorophenyl)-5-methylbenzene-1,4-diamine (CID 114048136) is 2-bromo-1-N-(2,5-dichlorophenyl)-5-methylbenzene-1,4-diamine.
What is the SMILES notation for 2-bromo-1-N-(2,5-dichlorophenyl)-5-methylbenzene-1,4-diamine?
The canonical SMILES for 2-bromo-1-N-(2,5-dichlorophenyl)-5-methylbenzene-1,4-diamine is Cc1cc(Nc2cc(Cl)ccc2Cl)c(Br)cc1N.
What is the InChIKey of 2-bromo-1-N-(2,5-dichlorophenyl)-5-methylbenzene-1,4-diamine?
The InChIKey is MUOFWOXVGNWZNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrCl2N2/c1-7-4-12(9(14)6-11(7)17)18-13-5-8(15)2-3-10(13)16/h2-6,18H,17H2,1H3.
What are the key properties of 2-bromo-1-N-(2,5-dichlorophenyl)-5-methylbenzene-1,4-diamine?
2-bromo-1-N-(2,5-dichlorophenyl)-5-methylbenzene-1,4-diamine has a molecular weight of 346.06 g/mol, XLogP of 5.39, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-N-(2,5-dichlorophenyl)-5-methylbenzene-1,4-diamine is sourced from PubChem (CID 114048136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).