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

C13H11BrCl2N2 — CID 114001530

IUPAC1-N-(4-bromo-2,3-dichlorophenyl)-2-methylbenzene-1,4-diamine
SMILESCc1cc(N)ccc1Nc1ccc(Br)c(Cl)c1Cl
InChIInChI=1S/C13H11BrCl2N2/c1-7-6-8(17)2-4-10(7)18-11-5-3-9(14)12(15)13(11)16/h2-6,18H,17H2,1H3
InChIKeyHVNFILVEXXGKRT-UHFFFAOYSA-N
MW346.06 g/mol
LogP5.39
Rot. Bonds2

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

1-N-(4-bromo-2,3-dichlorophenyl)-2-methylbenzene-1,4-diamine (PubChem CID 114001530) has the molecular formula C13H11BrCl2N2 and a molecular weight of 346.06 g/mol. Its IUPAC name is 1-N-(4-bromo-2,3-dichlorophenyl)-2-methylbenzene-1,4-diamine.

Molecular Properties

Compound Name1-N-(4-bromo-2,3-dichlorophenyl)-2-methylbenzene-1,4-diamine
PubChem CID114001530
Molecular FormulaC13H11BrCl2N2
Molecular Weight346.06 g/mol
Exact Mass343.95
IUPAC Name1-N-(4-bromo-2,3-dichlorophenyl)-2-methylbenzene-1,4-diamine
SMILESCc1cc(N)ccc1Nc1ccc(Br)c(Cl)c1Cl
InChIInChI=1S/C13H11BrCl2N2/c1-7-6-8(17)2-4-10(7)18-11-5-3-9(14)12(15)13(11)16/h2-6,18H,17H2,1H3
InChIKeyHVNFILVEXXGKRT-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'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-N-(4-chloro-2-iodophenyl)-2-methylbenzene-1,4-diamine
CID 107634251
1-N-(4-fluoro-2-methylphenyl)-2-methylbenzene-1,4-diamine
CID 43165593
4-N-(4-bromo-2,3-dichlorophenyl)quinazoline-4,6-diamine
CID 107786960
1-N-(5-chloro-2,4-dimethoxyphenyl)-2-methylbenzene-1,4-diamine
CID 43343044
N-(4-amino-2-methylphenyl)-4-bromo-3-chlorobenzamide
CID 81290329
2-(4-bromo-2,3-dichloroanilino)-5-methylbenzoic acid
CID 107791139
2-(4-amino-2-methylanilino)-4-chlorobenzonitrile
CID 64914595
1-N-(2-bromo-5-chloro-4-methylphenyl)-2-iodobenzene-1,4-diamine
CID 113445347
2-methyl-1-N-(3-methylphenyl)benzene-1,4-diamine
CID 43165599
2-chloro-1-N-(4-methoxy-2-methylphenyl)benzene-1,4-diamine
CID 62867858
methyl 4-amino-3-(4-bromo-2,3-dichloroanilino)benzoate
CID 107792962
4-amino-3-(4-bromo-2,3-dichloroanilino)benzamide
CID 107787000

Frequently Asked Questions

What is the IUPAC name of 1-N-(4-bromo-2,3-dichlorophenyl)-2-methylbenzene-1,4-diamine?
The IUPAC name of 1-N-(4-bromo-2,3-dichlorophenyl)-2-methylbenzene-1,4-diamine (CID 114001530) is 1-N-(4-bromo-2,3-dichlorophenyl)-2-methylbenzene-1,4-diamine.
What is the SMILES notation for 1-N-(4-bromo-2,3-dichlorophenyl)-2-methylbenzene-1,4-diamine?
The canonical SMILES for 1-N-(4-bromo-2,3-dichlorophenyl)-2-methylbenzene-1,4-diamine is Cc1cc(N)ccc1Nc1ccc(Br)c(Cl)c1Cl.
What is the InChIKey of 1-N-(4-bromo-2,3-dichlorophenyl)-2-methylbenzene-1,4-diamine?
The InChIKey is HVNFILVEXXGKRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrCl2N2/c1-7-6-8(17)2-4-10(7)18-11-5-3-9(14)12(15)13(11)16/h2-6,18H,17H2,1H3.
What are the key properties of 1-N-(4-bromo-2,3-dichlorophenyl)-2-methylbenzene-1,4-diamine?
1-N-(4-bromo-2,3-dichlorophenyl)-2-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 1-N-(4-bromo-2,3-dichlorophenyl)-2-methylbenzene-1,4-diamine is sourced from PubChem (CID 114001530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).