3-(4-tert-butylphenoxy)-N-(4-tert-butylphenyl)-2-chloro-5-(3,5-dimethylphenyl)aniline

C34H38ClNO — CID 171448739

IUPAC3-(4-tert-butylphenoxy)-N-(4-tert-butylphenyl)-2-chloro-5-(3,5-dimethylphenyl)aniline
SMILESCc1cc(C)cc(-c2cc(Nc3ccc(C(C)(C)C)cc3)c(Cl)c(Oc3ccc(C(C)(C)C)cc3)c2)c1
InChIInChI=1S/C34H38ClNO/c1-22-17-23(2)19-24(18-22)25-20-30(36-28-13-9-26(10-14-28)33(3,4)5)32(35)31(21-25)37-29-15-11-27(12-16-29)34(6,7)8/h9-21,36H,1-8H3
InChIKeyBFROULYHSINHDP-UHFFFAOYSA-N
MW512.14 g/mol
LogP10.75
Rot. Bonds5

About 3-(4-tert-butylphenoxy)-N-(4-tert-butylphenyl)-2-chloro-5-(3,5-dimethylphenyl)aniline

3-(4-tert-butylphenoxy)-N-(4-tert-butylphenyl)-2-chloro-5-(3,5-dimethylphenyl)aniline (PubChem CID 171448739) has the molecular formula C34H38ClNO and a molecular weight of 512.14 g/mol. Its IUPAC name is 3-(4-tert-butylphenoxy)-N-(4-tert-butylphenyl)-2-chloro-5-(3,5-dimethylphenyl)aniline.

Molecular Properties

Compound Name3-(4-tert-butylphenoxy)-N-(4-tert-butylphenyl)-2-chloro-5-(3,5-dimethylphenyl)aniline
PubChem CID171448739
Molecular FormulaC34H38ClNO
Molecular Weight512.14 g/mol
Exact Mass511.26
IUPAC Name3-(4-tert-butylphenoxy)-N-(4-tert-butylphenyl)-2-chloro-5-(3,5-dimethylphenyl)aniline
SMILESCc1cc(C)cc(-c2cc(Nc3ccc(C(C)(C)C)cc3)c(Cl)c(Oc3ccc(C(C)(C)C)cc3)c2)c1
InChIInChI=1S/C34H38ClNO/c1-22-17-23(2)19-24(18-22)25-20-30(36-28-13-9-26(10-14-28)33(3,4)5)32(35)31(21-25)37-29-15-11-27(12-16-29)34(6,7)8/h9-21,36H,1-8H3
InChIKeyBFROULYHSINHDP-UHFFFAOYSA-N
XLogP10.75
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.14
LogP ≤ 510.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenoxy)-N-(4-tert-butylphenyl)-2-chloro-5-(3,5-dimethylphenyl)aniline?
The IUPAC name of 3-(4-tert-butylphenoxy)-N-(4-tert-butylphenyl)-2-chloro-5-(3,5-dimethylphenyl)aniline (CID 171448739) is 3-(4-tert-butylphenoxy)-N-(4-tert-butylphenyl)-2-chloro-5-(3,5-dimethylphenyl)aniline.
What is the SMILES notation for 3-(4-tert-butylphenoxy)-N-(4-tert-butylphenyl)-2-chloro-5-(3,5-dimethylphenyl)aniline?
The canonical SMILES for 3-(4-tert-butylphenoxy)-N-(4-tert-butylphenyl)-2-chloro-5-(3,5-dimethylphenyl)aniline is Cc1cc(C)cc(-c2cc(Nc3ccc(C(C)(C)C)cc3)c(Cl)c(Oc3ccc(C(C)(C)C)cc3)c2)c1.
What is the InChIKey of 3-(4-tert-butylphenoxy)-N-(4-tert-butylphenyl)-2-chloro-5-(3,5-dimethylphenyl)aniline?
The InChIKey is BFROULYHSINHDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38ClNO/c1-22-17-23(2)19-24(18-22)25-20-30(36-28-13-9-26(10-14-28)33(3,4)5)32(35)31(21-25)37-29-15-11-27(12-16-29)34(6,7)8/h9-21,36H,1-8H3.
What are the key properties of 3-(4-tert-butylphenoxy)-N-(4-tert-butylphenyl)-2-chloro-5-(3,5-dimethylphenyl)aniline?
3-(4-tert-butylphenoxy)-N-(4-tert-butylphenyl)-2-chloro-5-(3,5-dimethylphenyl)aniline has a molecular weight of 512.14 g/mol, XLogP of 10.75, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenoxy)-N-(4-tert-butylphenyl)-2-chloro-5-(3,5-dimethylphenyl)aniline is sourced from PubChem (CID 171448739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).