3-methyl-2-(2,4,5-trichlorophenoxy)aniline

C13H10Cl3NO — CID 113333818

IUPAC3-methyl-2-(2,4,5-trichlorophenoxy)aniline
SMILESCc1cccc(N)c1Oc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C13H10Cl3NO/c1-7-3-2-4-11(17)13(7)18-12-6-9(15)8(14)5-10(12)16/h2-6H,17H2,1H3
InChIKeyTUIMUXUCCPUJQC-UHFFFAOYSA-N
MW302.59 g/mol
LogP5.33
Rot. Bonds2

About 3-methyl-2-(2,4,5-trichlorophenoxy)aniline

3-methyl-2-(2,4,5-trichlorophenoxy)aniline (PubChem CID 113333818) has the molecular formula C13H10Cl3NO and a molecular weight of 302.59 g/mol. Its IUPAC name is 3-methyl-2-(2,4,5-trichlorophenoxy)aniline.

Molecular Properties

Compound Name3-methyl-2-(2,4,5-trichlorophenoxy)aniline
PubChem CID113333818
Molecular FormulaC13H10Cl3NO
Molecular Weight302.59 g/mol
Exact Mass300.98
IUPAC Name3-methyl-2-(2,4,5-trichlorophenoxy)aniline
SMILESCc1cccc(N)c1Oc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C13H10Cl3NO/c1-7-3-2-4-11(17)13(7)18-12-6-9(15)8(14)5-10(12)16/h2-6H,17H2,1H3
InChIKeyTUIMUXUCCPUJQC-UHFFFAOYSA-N
XLogP5.33
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.59
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

2-(2,5-dimethylphenoxy)-3-methylaniline
CID 115550838
3-amino-2-(2,4,5-trichlorophenoxy)benzoic acid
CID 115935660
2-(2-methoxyphenoxy)-3-methylaniline
CID 115550846
2-(4-fluoro-2-methylphenoxy)-3-methylaniline
CID 68879061
2-(2-bromophenoxy)-3-methylaniline
CID 115550883
3-chloro-2-(2,5-dichlorophenoxy)aniline
CID 29030363
3-amino-2-(2-chloro-5-methylphenoxy)benzoic acid
CID 112579753
2-(2,5-difluorophenoxy)-3-methylaniline
CID 115550961
2-(2-amino-6-methylphenoxy)-6-fluorobenzonitrile
CID 113333829
3-methyl-2-(2-propoxyphenoxy)aniline
CID 115550861
2-(3-iodophenoxy)-3-methylaniline
CID 115550908
2-(3-fluorophenoxy)-3-methylaniline
CID 115550847

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(2,4,5-trichlorophenoxy)aniline?
The IUPAC name of 3-methyl-2-(2,4,5-trichlorophenoxy)aniline (CID 113333818) is 3-methyl-2-(2,4,5-trichlorophenoxy)aniline.
What is the SMILES notation for 3-methyl-2-(2,4,5-trichlorophenoxy)aniline?
The canonical SMILES for 3-methyl-2-(2,4,5-trichlorophenoxy)aniline is Cc1cccc(N)c1Oc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of 3-methyl-2-(2,4,5-trichlorophenoxy)aniline?
The InChIKey is TUIMUXUCCPUJQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl3NO/c1-7-3-2-4-11(17)13(7)18-12-6-9(15)8(14)5-10(12)16/h2-6H,17H2,1H3.
What are the key properties of 3-methyl-2-(2,4,5-trichlorophenoxy)aniline?
3-methyl-2-(2,4,5-trichlorophenoxy)aniline has a molecular weight of 302.59 g/mol, XLogP of 5.33, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(2,4,5-trichlorophenoxy)aniline is sourced from PubChem (CID 113333818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).