4-(2-tert-butyl-4-methylphenoxy)-3,5-dichloroaniline

C17H19Cl2NO — CID 106890935

IUPAC4-(2-tert-butyl-4-methylphenoxy)-3,5-dichloroaniline
SMILESCc1ccc(Oc2c(Cl)cc(N)cc2Cl)c(C(C)(C)C)c1
InChIInChI=1S/C17H19Cl2NO/c1-10-5-6-15(12(7-10)17(2,3)4)21-16-13(18)8-11(20)9-14(16)19/h5-9H,20H2,1-4H3
InChIKeyMKKSVZDVKQSQHN-UHFFFAOYSA-N
MW324.25 g/mol
LogP5.97
Rot. Bonds2

About 4-(2-tert-butyl-4-methylphenoxy)-3,5-dichloroaniline

4-(2-tert-butyl-4-methylphenoxy)-3,5-dichloroaniline (PubChem CID 106890935) has the molecular formula C17H19Cl2NO and a molecular weight of 324.25 g/mol. Its IUPAC name is 4-(2-tert-butyl-4-methylphenoxy)-3,5-dichloroaniline.

Molecular Properties

Compound Name4-(2-tert-butyl-4-methylphenoxy)-3,5-dichloroaniline
PubChem CID106890935
Molecular FormulaC17H19Cl2NO
Molecular Weight324.25 g/mol
Exact Mass323.08
IUPAC Name4-(2-tert-butyl-4-methylphenoxy)-3,5-dichloroaniline
SMILESCc1ccc(Oc2c(Cl)cc(N)cc2Cl)c(C(C)(C)C)c1
InChIInChI=1S/C17H19Cl2NO/c1-10-5-6-15(12(7-10)17(2,3)4)21-16-13(18)8-11(20)9-14(16)19/h5-9H,20H2,1-4H3
InChIKeyMKKSVZDVKQSQHN-UHFFFAOYSA-N
XLogP5.97
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.25
LogP ≤ 55.97
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

4-(2-tert-butyl-5-methylphenoxy)-3-chloroaniline
CID 29012989
5-(2-tert-butyl-4-methylphenoxy)pyrazin-2-amine
CID 80664283
1-[2-(bromomethyl)-3-chlorophenoxy]-2-tert-butyl-4-methylbenzene
CID 107086562
[2-(2-tert-butyl-4-methylphenoxy)-6-chlorophenyl]methanol
CID 28945992
5-amino-3-chloro-2-(2-chloro-4-methylphenoxy)benzoic acid
CID 107197838
[4-(2-tert-butyl-4-methylphenoxy)-5-chloropyrimidin-2-yl]hydrazine
CID 80909592
3,5-dichloro-4-(5-chloro-2-methylphenoxy)aniline
CID 106891037
6-(2-tert-butyl-4-methylphenoxy)-3-chloro-2-(chloromethyl)pyridine
CID 63446405
3-[(2-tert-butyl-4-methylphenoxy)methyl]-5-fluoroaniline
CID 115980160
2-(2-tert-butyl-4-methylphenoxy)-5-chloro-3-fluoropyridine
CID 79727805
2-(2-tert-butyl-4-methylphenoxy)-5-(chloromethyl)-1,3,4-thiadiazole
CID 80618233
6-(2-tert-butyl-4-methylphenoxy)-5-ethylpyrimidin-4-amine
CID 80867275

Frequently Asked Questions

What is the IUPAC name of 4-(2-tert-butyl-4-methylphenoxy)-3,5-dichloroaniline?
The IUPAC name of 4-(2-tert-butyl-4-methylphenoxy)-3,5-dichloroaniline (CID 106890935) is 4-(2-tert-butyl-4-methylphenoxy)-3,5-dichloroaniline.
What is the SMILES notation for 4-(2-tert-butyl-4-methylphenoxy)-3,5-dichloroaniline?
The canonical SMILES for 4-(2-tert-butyl-4-methylphenoxy)-3,5-dichloroaniline is Cc1ccc(Oc2c(Cl)cc(N)cc2Cl)c(C(C)(C)C)c1.
What is the InChIKey of 4-(2-tert-butyl-4-methylphenoxy)-3,5-dichloroaniline?
The InChIKey is MKKSVZDVKQSQHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Cl2NO/c1-10-5-6-15(12(7-10)17(2,3)4)21-16-13(18)8-11(20)9-14(16)19/h5-9H,20H2,1-4H3.
What are the key properties of 4-(2-tert-butyl-4-methylphenoxy)-3,5-dichloroaniline?
4-(2-tert-butyl-4-methylphenoxy)-3,5-dichloroaniline has a molecular weight of 324.25 g/mol, XLogP of 5.97, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-tert-butyl-4-methylphenoxy)-3,5-dichloroaniline is sourced from PubChem (CID 106890935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).