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

C13H12BrClN2 — CID 29067533

IUPAC4-bromo-1-N-(5-chloro-2-methylphenyl)benzene-1,2-diamine
SMILESCc1ccc(Cl)cc1Nc1ccc(Br)cc1N
InChIInChI=1S/C13H12BrClN2/c1-8-2-4-10(15)7-13(8)17-12-5-3-9(14)6-11(12)16/h2-7,17H,16H2,1H3
InChIKeyDPWVDOOHSMQVRL-UHFFFAOYSA-N
MW311.61 g/mol
LogP4.74
Rot. Bonds2

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

4-bromo-1-N-(5-chloro-2-methylphenyl)benzene-1,2-diamine (PubChem CID 29067533) has the molecular formula C13H12BrClN2 and a molecular weight of 311.61 g/mol. Its IUPAC name is 4-bromo-1-N-(5-chloro-2-methylphenyl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-1-N-(5-chloro-2-methylphenyl)benzene-1,2-diamine
PubChem CID29067533
Molecular FormulaC13H12BrClN2
Molecular Weight311.61 g/mol
Exact Mass309.99
IUPAC Name4-bromo-1-N-(5-chloro-2-methylphenyl)benzene-1,2-diamine
SMILESCc1ccc(Cl)cc1Nc1ccc(Br)cc1N
InChIInChI=1S/C13H12BrClN2/c1-8-2-4-10(15)7-13(8)17-12-5-3-9(14)6-11(12)16/h2-7,17H,16H2,1H3
InChIKeyDPWVDOOHSMQVRL-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-chloro-1-N-(5-chloro-2-methylphenyl)benzene-1,2-diamine
CID 29067539
1-N-(4-bromo-2-methylphenyl)-4-chlorobenzene-1,2-diamine
CID 29066657
1-N-(5-chloro-2-methylphenyl)benzene-1,2,4-triamine
CID 54794972
4-chloro-1-N-(2,5-dimethylphenyl)benzene-1,2-diamine
CID 29067167
2-N-(5-bromo-2-methylphenyl)-4,5-dimethylbenzene-1,2-diamine
CID 115126652
2-N-(5-bromo-2-methylphenyl)-4,5-difluorobenzene-1,2-diamine
CID 112751793
4-N-(5-bromo-2-methylphenyl)-2-chloro-5-methylbenzene-1,4-diamine
CID 115554624
2-chloro-4-N-(5-chloro-2-methylphenyl)-5-methylbenzene-1,4-diamine
CID 115554524
4-bromo-1-N-(5-bromo-2-methylphenyl)-5-fluorobenzene-1,2-diamine
CID 66111692
4-bromo-1-N-(4-bromo-2,6-dimethylphenyl)benzene-1,2-diamine
CID 65467148
4-bromo-1-N-(2,4,5-trichlorophenyl)benzene-1,2-diamine
CID 29066726

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-N-(5-chloro-2-methylphenyl)benzene-1,2-diamine?
The IUPAC name of 4-bromo-1-N-(5-chloro-2-methylphenyl)benzene-1,2-diamine (CID 29067533) is 4-bromo-1-N-(5-chloro-2-methylphenyl)benzene-1,2-diamine.
What is the SMILES notation for 4-bromo-1-N-(5-chloro-2-methylphenyl)benzene-1,2-diamine?
The canonical SMILES for 4-bromo-1-N-(5-chloro-2-methylphenyl)benzene-1,2-diamine is Cc1ccc(Cl)cc1Nc1ccc(Br)cc1N.
What is the InChIKey of 4-bromo-1-N-(5-chloro-2-methylphenyl)benzene-1,2-diamine?
The InChIKey is DPWVDOOHSMQVRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrClN2/c1-8-2-4-10(15)7-13(8)17-12-5-3-9(14)6-11(12)16/h2-7,17H,16H2,1H3.
What are the key properties of 4-bromo-1-N-(5-chloro-2-methylphenyl)benzene-1,2-diamine?
4-bromo-1-N-(5-chloro-2-methylphenyl)benzene-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 4-bromo-1-N-(5-chloro-2-methylphenyl)benzene-1,2-diamine is sourced from PubChem (CID 29067533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).