1-N-(4-bromo-2-methylphenyl)-4-chlorobenzene-1,2-diamine

C13H12BrClN2 — CID 29066657

IUPAC1-N-(4-bromo-2-methylphenyl)-4-chlorobenzene-1,2-diamine
SMILESCc1cc(Br)ccc1Nc1ccc(Cl)cc1N
InChIInChI=1S/C13H12BrClN2/c1-8-6-9(14)2-4-12(8)17-13-5-3-10(15)7-11(13)16/h2-7,17H,16H2,1H3
InChIKeyPQWUKOZYHAJAOY-UHFFFAOYSA-N
MW311.61 g/mol
LogP4.74
Rot. Bonds2

About 1-N-(4-bromo-2-methylphenyl)-4-chlorobenzene-1,2-diamine

1-N-(4-bromo-2-methylphenyl)-4-chlorobenzene-1,2-diamine (PubChem CID 29066657) has the molecular formula C13H12BrClN2 and a molecular weight of 311.61 g/mol. Its IUPAC name is 1-N-(4-bromo-2-methylphenyl)-4-chlorobenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-(4-bromo-2-methylphenyl)-4-chlorobenzene-1,2-diamine
PubChem CID29066657
Molecular FormulaC13H12BrClN2
Molecular Weight311.61 g/mol
Exact Mass309.99
IUPAC Name1-N-(4-bromo-2-methylphenyl)-4-chlorobenzene-1,2-diamine
SMILESCc1cc(Br)ccc1Nc1ccc(Cl)cc1N
InChIInChI=1S/C13H12BrClN2/c1-8-6-9(14)2-4-12(8)17-13-5-3-10(15)7-11(13)16/h2-7,17H,16H2,1H3
InChIKeyPQWUKOZYHAJAOY-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-(5-bromo-2-methylphenyl)-4-chlorobenzene-1,2-diamine
CID 43805872
4-bromo-1-N-(5-chloro-2-methylphenyl)benzene-1,2-diamine
CID 29067533
1-N-(4-bromo-2-methylphenyl)-4-chloro-5-fluorobenzene-1,2-diamine
CID 66077776
2-N-(4-bromo-2-methylphenyl)benzene-1,2-diamine
CID 18404976
4-chloro-1-N-(5-chloro-2-methylphenyl)benzene-1,2-diamine
CID 29067539
4-bromo-1-N-(4-fluoro-2-methylphenyl)benzene-1,2-diamine
CID 29067383
1-N-(4-bromo-2-methylphenyl)-4-(trifluoromethyl)benzene-1,2-diamine
CID 29066652
4-chloro-1-N-(2,5-dimethylphenyl)benzene-1,2-diamine
CID 29067167
4-bromo-1-N-(4-bromo-2,6-dimethylphenyl)benzene-1,2-diamine
CID 65467148
1-N-(4-bromo-2-chlorophenyl)-4-methylbenzene-1,2-diamine
CID 43349543
2-N-(4-bromo-2-methylphenyl)-3,4-difluorobenzene-1,2-diamine
CID 62533328
3-amino-4-(4-chloro-2-methylanilino)benzonitrile
CID 82483242

Frequently Asked Questions

What is the IUPAC name of 1-N-(4-bromo-2-methylphenyl)-4-chlorobenzene-1,2-diamine?
The IUPAC name of 1-N-(4-bromo-2-methylphenyl)-4-chlorobenzene-1,2-diamine (CID 29066657) is 1-N-(4-bromo-2-methylphenyl)-4-chlorobenzene-1,2-diamine.
What is the SMILES notation for 1-N-(4-bromo-2-methylphenyl)-4-chlorobenzene-1,2-diamine?
The canonical SMILES for 1-N-(4-bromo-2-methylphenyl)-4-chlorobenzene-1,2-diamine is Cc1cc(Br)ccc1Nc1ccc(Cl)cc1N.
What is the InChIKey of 1-N-(4-bromo-2-methylphenyl)-4-chlorobenzene-1,2-diamine?
The InChIKey is PQWUKOZYHAJAOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrClN2/c1-8-6-9(14)2-4-12(8)17-13-5-3-10(15)7-11(13)16/h2-7,17H,16H2,1H3.
What are the key properties of 1-N-(4-bromo-2-methylphenyl)-4-chlorobenzene-1,2-diamine?
1-N-(4-bromo-2-methylphenyl)-4-chlorobenzene-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-methylphenyl)-4-chlorobenzene-1,2-diamine is sourced from PubChem (CID 29066657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).