2-methyl-4-(2,3,4,6-tetrachlorophenyl)aniline

C13H9Cl4N — CID 105349937

IUPAC2-methyl-4-(2,3,4,6-tetrachlorophenyl)aniline
SMILESCc1cc(-c2c(Cl)cc(Cl)c(Cl)c2Cl)ccc1N
InChIInChI=1S/C13H9Cl4N/c1-6-4-7(2-3-10(6)18)11-8(14)5-9(15)12(16)13(11)17/h2-5H,18H2,1H3
InChIKeyXGKQVQULXQWEER-UHFFFAOYSA-N
MW321.03 g/mol
LogP5.86
Rot. Bonds1

About 2-methyl-4-(2,3,4,6-tetrachlorophenyl)aniline

2-methyl-4-(2,3,4,6-tetrachlorophenyl)aniline (PubChem CID 105349937) has the molecular formula C13H9Cl4N and a molecular weight of 321.03 g/mol. Its IUPAC name is 2-methyl-4-(2,3,4,6-tetrachlorophenyl)aniline.

Molecular Properties

Compound Name2-methyl-4-(2,3,4,6-tetrachlorophenyl)aniline
PubChem CID105349937
Molecular FormulaC13H9Cl4N
Molecular Weight321.03 g/mol
Exact Mass318.95
IUPAC Name2-methyl-4-(2,3,4,6-tetrachlorophenyl)aniline
SMILESCc1cc(-c2c(Cl)cc(Cl)c(Cl)c2Cl)ccc1N
InChIInChI=1S/C13H9Cl4N/c1-6-4-7(2-3-10(6)18)11-8(14)5-9(15)12(16)13(11)17/h2-5H,18H2,1H3
InChIKeyXGKQVQULXQWEER-UHFFFAOYSA-N
XLogP5.86
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.03
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(2,3,4,6-tetrachlorophenyl)aniline?
The IUPAC name of 2-methyl-4-(2,3,4,6-tetrachlorophenyl)aniline (CID 105349937) is 2-methyl-4-(2,3,4,6-tetrachlorophenyl)aniline.
What is the SMILES notation for 2-methyl-4-(2,3,4,6-tetrachlorophenyl)aniline?
The canonical SMILES for 2-methyl-4-(2,3,4,6-tetrachlorophenyl)aniline is Cc1cc(-c2c(Cl)cc(Cl)c(Cl)c2Cl)ccc1N.
What is the InChIKey of 2-methyl-4-(2,3,4,6-tetrachlorophenyl)aniline?
The InChIKey is XGKQVQULXQWEER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl4N/c1-6-4-7(2-3-10(6)18)11-8(14)5-9(15)12(16)13(11)17/h2-5H,18H2,1H3.
What are the key properties of 2-methyl-4-(2,3,4,6-tetrachlorophenyl)aniline?
2-methyl-4-(2,3,4,6-tetrachlorophenyl)aniline has a molecular weight of 321.03 g/mol, XLogP of 5.86, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(2,3,4,6-tetrachlorophenyl)aniline is sourced from PubChem (CID 105349937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).