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

C13H9Cl4N — CID 105349928

IUPAC4-methyl-3-(2,3,4,6-tetrachlorophenyl)aniline
SMILESCc1ccc(N)cc1-c1c(Cl)cc(Cl)c(Cl)c1Cl
InChIInChI=1S/C13H9Cl4N/c1-6-2-3-7(18)4-8(6)11-9(14)5-10(15)12(16)13(11)17/h2-5H,18H2,1H3
InChIKeyXQJREPSVAXMVOG-UHFFFAOYSA-N
MW321.03 g/mol
LogP5.86
Rot. Bonds1

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

4-methyl-3-(2,3,4,6-tetrachlorophenyl)aniline (PubChem CID 105349928) has the molecular formula C13H9Cl4N and a molecular weight of 321.03 g/mol. Its IUPAC name is 4-methyl-3-(2,3,4,6-tetrachlorophenyl)aniline.

Molecular Properties

Compound Name4-methyl-3-(2,3,4,6-tetrachlorophenyl)aniline
PubChem CID105349928
Molecular FormulaC13H9Cl4N
Molecular Weight321.03 g/mol
Exact Mass318.95
IUPAC Name4-methyl-3-(2,3,4,6-tetrachlorophenyl)aniline
SMILESCc1ccc(N)cc1-c1c(Cl)cc(Cl)c(Cl)c1Cl
InChIInChI=1S/C13H9Cl4N/c1-6-2-3-7(18)4-8(6)11-9(14)5-10(15)12(16)13(11)17/h2-5H,18H2,1H3
InChIKeyXQJREPSVAXMVOG-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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Related Compounds

4-methyl-3-(2,3,5,6-tetrachlorophenyl)aniline
CID 55197696
3-chloro-4-(2,3,4,6-tetrachlorophenyl)aniline
CID 107616282
4-methyl-3-(2,3,4,5,6-pentamethylphenyl)aniline
CID 63334858
4-methyl-5-(2,3,4,6-tetrachlorophenyl)pyridin-2-amine
CID 105349955
2-methyl-4-(2,3,4,6-tetrachlorophenyl)aniline
CID 105349937
3-(3-chloro-5-methylphenyl)-4-methylaniline
CID 168929522
3-(2-chloro-5-methyl-4-pyridinyl)-4-methylaniline
CID 169024574
3-(5-amino-2-chlorophenyl)-4-chloroaniline
CID 67542413
3-chloro-4-(2,6-difluoro-3-methylphenyl)aniline
CID 107615986
3-(2,4-dimethylphenyl)-4-methylaniline
CID 63334523
4-chloro-3-(5-chloro-4-methylthiophen-2-yl)aniline
CID 102765157
6-(5-amino-2-methylphenyl)-4-chloro-2-methylpyridazin-3-one
CID 168928421

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(2,3,4,6-tetrachlorophenyl)aniline?
The IUPAC name of 4-methyl-3-(2,3,4,6-tetrachlorophenyl)aniline (CID 105349928) is 4-methyl-3-(2,3,4,6-tetrachlorophenyl)aniline.
What is the SMILES notation for 4-methyl-3-(2,3,4,6-tetrachlorophenyl)aniline?
The canonical SMILES for 4-methyl-3-(2,3,4,6-tetrachlorophenyl)aniline is Cc1ccc(N)cc1-c1c(Cl)cc(Cl)c(Cl)c1Cl.
What is the InChIKey of 4-methyl-3-(2,3,4,6-tetrachlorophenyl)aniline?
The InChIKey is XQJREPSVAXMVOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl4N/c1-6-2-3-7(18)4-8(6)11-9(14)5-10(15)12(16)13(11)17/h2-5H,18H2,1H3.
What are the key properties of 4-methyl-3-(2,3,4,6-tetrachlorophenyl)aniline?
4-methyl-3-(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 4-methyl-3-(2,3,4,6-tetrachlorophenyl)aniline is sourced from PubChem (CID 105349928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).