1-N-(4-bromo-3-chlorophenyl)-4-methylbenzene-1,2-diamine

C13H12BrClN2 — CID 107618565

IUPAC1-N-(4-bromo-3-chlorophenyl)-4-methylbenzene-1,2-diamine
SMILESCc1ccc(Nc2ccc(Br)c(Cl)c2)c(N)c1
InChIInChI=1S/C13H12BrClN2/c1-8-2-5-13(12(16)6-8)17-9-3-4-10(14)11(15)7-9/h2-7,17H,16H2,1H3
InChIKeyNZNWBGMBJYRVAZ-UHFFFAOYSA-N
MW311.61 g/mol
LogP4.74
Rot. Bonds2

About 1-N-(4-bromo-3-chlorophenyl)-4-methylbenzene-1,2-diamine

1-N-(4-bromo-3-chlorophenyl)-4-methylbenzene-1,2-diamine (PubChem CID 107618565) has the molecular formula C13H12BrClN2 and a molecular weight of 311.61 g/mol. Its IUPAC name is 1-N-(4-bromo-3-chlorophenyl)-4-methylbenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-(4-bromo-3-chlorophenyl)-4-methylbenzene-1,2-diamine
PubChem CID107618565
Molecular FormulaC13H12BrClN2
Molecular Weight311.61 g/mol
Exact Mass309.99
IUPAC Name1-N-(4-bromo-3-chlorophenyl)-4-methylbenzene-1,2-diamine
SMILESCc1ccc(Nc2ccc(Br)c(Cl)c2)c(N)c1
InChIInChI=1S/C13H12BrClN2/c1-8-2-5-13(12(16)6-8)17-9-3-4-10(14)11(15)7-9/h2-7,17H,16H2,1H3
InChIKeyNZNWBGMBJYRVAZ-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-3-chlorophenyl)-4-(trifluoromethyl)benzene-1,2-diamine
CID 107618576
3-amino-4-(4-bromo-3-chloroanilino)benzoic acid
CID 107615647
1-N-(4-bromo-2-chlorophenyl)-4-methylbenzene-1,2-diamine
CID 43349543
2-N-(2-bromo-5-methylphenyl)-4,5-dichlorobenzene-1,2-diamine
CID 82761644
4-chloro-1-N-(3-methylphenyl)benzene-1,2-diamine
CID 29067463
1-N-(2-bromophenyl)-4-methylbenzene-1,2-diamine
CID 43349512
2-bromo-5-methylaniline;ethane
CID 170980783
1-N-(3-chloro-4-methylphenyl)-4-fluorobenzene-1,2-diamine
CID 29066317
5-amino-4-(4-bromo-3-chloroanilino)-2-fluorobenzoic acid
CID 107618551
5-amino-2-(4-bromo-3-chloroanilino)-N-methylbenzenesulfonamide
CID 107618570
methyl 5-amino-2-(4-bromo-3-chloroanilino)benzoate
CID 107615632
4-bromo-1-N-(3,5-dichloro-4-fluorophenyl)benzene-1,2-diamine
CID 107571476

Frequently Asked Questions

What is the IUPAC name of 1-N-(4-bromo-3-chlorophenyl)-4-methylbenzene-1,2-diamine?
The IUPAC name of 1-N-(4-bromo-3-chlorophenyl)-4-methylbenzene-1,2-diamine (CID 107618565) is 1-N-(4-bromo-3-chlorophenyl)-4-methylbenzene-1,2-diamine.
What is the SMILES notation for 1-N-(4-bromo-3-chlorophenyl)-4-methylbenzene-1,2-diamine?
The canonical SMILES for 1-N-(4-bromo-3-chlorophenyl)-4-methylbenzene-1,2-diamine is Cc1ccc(Nc2ccc(Br)c(Cl)c2)c(N)c1.
What is the InChIKey of 1-N-(4-bromo-3-chlorophenyl)-4-methylbenzene-1,2-diamine?
The InChIKey is NZNWBGMBJYRVAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrClN2/c1-8-2-5-13(12(16)6-8)17-9-3-4-10(14)11(15)7-9/h2-7,17H,16H2,1H3.
What are the key properties of 1-N-(4-bromo-3-chlorophenyl)-4-methylbenzene-1,2-diamine?
1-N-(4-bromo-3-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-3-chlorophenyl)-4-methylbenzene-1,2-diamine is sourced from PubChem (CID 107618565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).