3,5-dichloro-4-(5-chloro-2-methylphenoxy)aniline

C13H10Cl3NO — CID 106891037

IUPAC3,5-dichloro-4-(5-chloro-2-methylphenoxy)aniline
SMILESCc1ccc(Cl)cc1Oc1c(Cl)cc(N)cc1Cl
InChIInChI=1S/C13H10Cl3NO/c1-7-2-3-8(14)4-12(7)18-13-10(15)5-9(17)6-11(13)16/h2-6H,17H2,1H3
InChIKeyQDCCOOBSOBFVBL-UHFFFAOYSA-N
MW302.59 g/mol
LogP5.33
Rot. Bonds2

About 3,5-dichloro-4-(5-chloro-2-methylphenoxy)aniline

3,5-dichloro-4-(5-chloro-2-methylphenoxy)aniline (PubChem CID 106891037) has the molecular formula C13H10Cl3NO and a molecular weight of 302.59 g/mol. Its IUPAC name is 3,5-dichloro-4-(5-chloro-2-methylphenoxy)aniline.

Molecular Properties

Compound Name3,5-dichloro-4-(5-chloro-2-methylphenoxy)aniline
PubChem CID106891037
Molecular FormulaC13H10Cl3NO
Molecular Weight302.59 g/mol
Exact Mass300.98
IUPAC Name3,5-dichloro-4-(5-chloro-2-methylphenoxy)aniline
SMILESCc1ccc(Cl)cc1Oc1c(Cl)cc(N)cc1Cl
InChIInChI=1S/C13H10Cl3NO/c1-7-2-3-8(14)4-12(7)18-13-10(15)5-9(17)6-11(13)16/h2-6H,17H2,1H3
InChIKeyQDCCOOBSOBFVBL-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'}

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Related Compounds

5-chloro-6-(5-chloro-2-methylphenoxy)pyridin-3-amine
CID 114046402
2-(5-chloro-2-methylphenoxy)-5-fluoro-4-methylaniline
CID 103591054
4-(2-tert-butyl-4-methylphenoxy)-3,5-dichloroaniline
CID 106890935
4-chloro-2-methoxy-1-methylbenzene;ethane
CID 143462337
2-[3-chloro-4-(5-chloro-2-methylphenoxy)phenyl]ethanamine
CID 81160082
4-(4-bromo-3,5-dimethylphenoxy)-3,5-dichloroaniline
CID 107722625
3,5-dichloro-4-(3-chloro-4-fluorophenoxy)aniline
CID 106891029
3-chloro-2-(2,5-dichlorophenoxy)aniline
CID 29030363
6-(5-chloro-2-methylphenoxy)-5-ethylpyrimidin-4-amine
CID 80878189
4-(5-chloro-2-methylphenoxy)-6-hydrazinylpyrimidin-2-amine
CID 80921660
3-methyl-2-(2,4,5-trichlorophenoxy)aniline
CID 113333818
5-chloro-2-(2,3,6-trimethylphenoxy)benzenecarbothioamide
CID 63517915

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-(5-chloro-2-methylphenoxy)aniline?
The IUPAC name of 3,5-dichloro-4-(5-chloro-2-methylphenoxy)aniline (CID 106891037) is 3,5-dichloro-4-(5-chloro-2-methylphenoxy)aniline.
What is the SMILES notation for 3,5-dichloro-4-(5-chloro-2-methylphenoxy)aniline?
The canonical SMILES for 3,5-dichloro-4-(5-chloro-2-methylphenoxy)aniline is Cc1ccc(Cl)cc1Oc1c(Cl)cc(N)cc1Cl.
What is the InChIKey of 3,5-dichloro-4-(5-chloro-2-methylphenoxy)aniline?
The InChIKey is QDCCOOBSOBFVBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl3NO/c1-7-2-3-8(14)4-12(7)18-13-10(15)5-9(17)6-11(13)16/h2-6H,17H2,1H3.
What are the key properties of 3,5-dichloro-4-(5-chloro-2-methylphenoxy)aniline?
3,5-dichloro-4-(5-chloro-2-methylphenoxy)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 3,5-dichloro-4-(5-chloro-2-methylphenoxy)aniline is sourced from PubChem (CID 106891037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).