4-methyl-2-(2,3,5,6-tetrachlorophenyl)aniline

C13H9Cl4N — CID 55197887

IUPAC4-methyl-2-(2,3,5,6-tetrachlorophenyl)aniline
SMILESCc1ccc(N)c(-c2c(Cl)c(Cl)cc(Cl)c2Cl)c1
InChIInChI=1S/C13H9Cl4N/c1-6-2-3-10(18)7(4-6)11-12(16)8(14)5-9(15)13(11)17/h2-5H,18H2,1H3
InChIKeyZELTTWIYHYYIMF-UHFFFAOYSA-N
MW321.03 g/mol
LogP5.86
Rot. Bonds1

About 4-methyl-2-(2,3,5,6-tetrachlorophenyl)aniline

4-methyl-2-(2,3,5,6-tetrachlorophenyl)aniline (PubChem CID 55197887) has the molecular formula C13H9Cl4N and a molecular weight of 321.03 g/mol. Its IUPAC name is 4-methyl-2-(2,3,5,6-tetrachlorophenyl)aniline.

Molecular Properties

Compound Name4-methyl-2-(2,3,5,6-tetrachlorophenyl)aniline
PubChem CID55197887
Molecular FormulaC13H9Cl4N
Molecular Weight321.03 g/mol
Exact Mass318.95
IUPAC Name4-methyl-2-(2,3,5,6-tetrachlorophenyl)aniline
SMILESCc1ccc(N)c(-c2c(Cl)c(Cl)cc(Cl)c2Cl)c1
InChIInChI=1S/C13H9Cl4N/c1-6-2-3-10(18)7(4-6)11-12(16)8(14)5-9(15)13(11)17/h2-5H,18H2,1H3
InChIKeyZELTTWIYHYYIMF-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'}

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Related Compounds

4-chloro-2-(2,3,5,6-tetrachlorophenyl)aniline
CID 81275413
2-chloro-4-methylaniline
CID 12007
4-methyl-3-(2,3,5,6-tetrachlorophenyl)aniline
CID 55197696
2-(2,6-difluoro-4-methoxyphenyl)-4-methylaniline
CID 54912439
2-(5-chloro-1-benzofuran-2-yl)-4-methylaniline
CID 114731877
4-(2-chloro-5-methylphenyl)-5-fluoro-2-methylbenzene-1,3-diamine
CID 154997195
2-methyl-4-(2,3,4,6-tetrachlorophenyl)aniline
CID 105349937
3-(2-amino-5-methylphenyl)-2-methylaniline
CID 68787486
2-(4,6-dimethylpyrimidin-2-yl)-4-methylaniline
CID 82471042
2-(3,5-difluorophenyl)-4-methylaniline
CID 61025824
2-[1-(2,3-dichlorophenyl)tetrazol-5-yl]-4-methylaniline
CID 65453950
2-(2-fluorophenyl)-4-methylaniline
CID 62492091

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(2,3,5,6-tetrachlorophenyl)aniline?
The IUPAC name of 4-methyl-2-(2,3,5,6-tetrachlorophenyl)aniline (CID 55197887) is 4-methyl-2-(2,3,5,6-tetrachlorophenyl)aniline.
What is the SMILES notation for 4-methyl-2-(2,3,5,6-tetrachlorophenyl)aniline?
The canonical SMILES for 4-methyl-2-(2,3,5,6-tetrachlorophenyl)aniline is Cc1ccc(N)c(-c2c(Cl)c(Cl)cc(Cl)c2Cl)c1.
What is the InChIKey of 4-methyl-2-(2,3,5,6-tetrachlorophenyl)aniline?
The InChIKey is ZELTTWIYHYYIMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl4N/c1-6-2-3-10(18)7(4-6)11-12(16)8(14)5-9(15)13(11)17/h2-5H,18H2,1H3.
What are the key properties of 4-methyl-2-(2,3,5,6-tetrachlorophenyl)aniline?
4-methyl-2-(2,3,5,6-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 4-methyl-2-(2,3,5,6-tetrachlorophenyl)aniline is sourced from PubChem (CID 55197887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).