1-N-(4-bromo-2-chlorophenyl)-4-methylbenzene-1,2-diamine

C13H12BrClN2 — CID 43349543

IUPAC1-N-(4-bromo-2-chlorophenyl)-4-methylbenzene-1,2-diamine
SMILESCc1ccc(Nc2ccc(Br)cc2Cl)c(N)c1
InChIInChI=1S/C13H12BrClN2/c1-8-2-4-13(11(16)6-8)17-12-5-3-9(14)7-10(12)15/h2-7,17H,16H2,1H3
InChIKeyASTUIZSGWAXIHN-UHFFFAOYSA-N
MW311.61 g/mol
LogP4.74
Rot. Bonds2

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

1-N-(4-bromo-2-chlorophenyl)-4-methylbenzene-1,2-diamine (PubChem CID 43349543) has the molecular formula C13H12BrClN2 and a molecular weight of 311.61 g/mol. Its IUPAC name is 1-N-(4-bromo-2-chlorophenyl)-4-methylbenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-(4-bromo-2-chlorophenyl)-4-methylbenzene-1,2-diamine
PubChem CID43349543
Molecular FormulaC13H12BrClN2
Molecular Weight311.61 g/mol
Exact Mass309.99
IUPAC Name1-N-(4-bromo-2-chlorophenyl)-4-methylbenzene-1,2-diamine
SMILESCc1ccc(Nc2ccc(Br)cc2Cl)c(N)c1
InChIInChI=1S/C13H12BrClN2/c1-8-2-4-13(11(16)6-8)17-12-5-3-9(14)7-10(12)15/h2-7,17H,16H2,1H3
InChIKeyASTUIZSGWAXIHN-UHFFFAOYSA-N
XLogP4.74
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.61
LogP ≤ 54.74
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

1-N-(4-bromo-2-chlorophenyl)-4-fluoro-5-methylbenzene-1,2-diamine
CID 103589913
1-N-(2-chloro-4-methoxyphenyl)-4-methylbenzene-1,2-diamine
CID 115124931
4-bromo-1-N-(2,4,5-trichlorophenyl)benzene-1,2-diamine
CID 29066726
2-N-(4-bromo-2-chlorophenyl)-5-methylpyridine-2,3-diamine
CID 66278414
N-(2-amino-4-methylphenyl)-4-bromo-2-chlorobenzenesulfonamide
CID 43259134
2-amino-N-(4-bromo-2-chlorophenyl)-4-methylbenzenesulfonamide
CID 43258932
4-chloro-2-N-(2-chloro-4-methylphenyl)benzene-1,2-diamine
CID 115468574
1-N-(4-bromo-3-chlorophenyl)-4-methylbenzene-1,2-diamine
CID 107618565
1-N-(4-bromo-2-methylphenyl)-4-chlorobenzene-1,2-diamine
CID 29066657
1-N-[4-bromo-2-(trifluoromethoxy)phenyl]-4-methylbenzene-1,2-diamine
CID 103192723
2-amino-N-(4-bromo-2-chlorophenyl)-5-methylbenzamide
CID 62509847
1-N-(2-bromophenyl)-4-methylbenzene-1,2-diamine
CID 43349512

Frequently Asked Questions

What is the IUPAC name of 1-N-(4-bromo-2-chlorophenyl)-4-methylbenzene-1,2-diamine?
The IUPAC name of 1-N-(4-bromo-2-chlorophenyl)-4-methylbenzene-1,2-diamine (CID 43349543) is 1-N-(4-bromo-2-chlorophenyl)-4-methylbenzene-1,2-diamine.
What is the SMILES notation for 1-N-(4-bromo-2-chlorophenyl)-4-methylbenzene-1,2-diamine?
The canonical SMILES for 1-N-(4-bromo-2-chlorophenyl)-4-methylbenzene-1,2-diamine is Cc1ccc(Nc2ccc(Br)cc2Cl)c(N)c1.
What is the InChIKey of 1-N-(4-bromo-2-chlorophenyl)-4-methylbenzene-1,2-diamine?
The InChIKey is ASTUIZSGWAXIHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrClN2/c1-8-2-4-13(11(16)6-8)17-12-5-3-9(14)7-10(12)15/h2-7,17H,16H2,1H3.
What are the key properties of 1-N-(4-bromo-2-chlorophenyl)-4-methylbenzene-1,2-diamine?
1-N-(4-bromo-2-chlorophenyl)-4-methylbenzene-1,2-diamine has a molecular weight of 311.61 g/mol, XLogP of 4.74, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(4-bromo-2-chlorophenyl)-4-methylbenzene-1,2-diamine is sourced from PubChem (CID 43349543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).