4-tert-butyl-2-[2-[2-(2-chlorophenyl)phenoxy]phenyl]aniline

C28H26ClNO — CID 176832050

IUPAC4-tert-butyl-2-[2-[2-(2-chlorophenyl)phenoxy]phenyl]aniline
SMILESCC(C)(C)c1ccc(N)c(-c2ccccc2Oc2ccccc2-c2ccccc2Cl)c1
InChIInChI=1S/C28H26ClNO/c1-28(2,3)19-16-17-25(30)23(18-19)22-12-6-9-15-27(22)31-26-14-8-5-11-21(26)20-10-4-7-13-24(20)29/h4-18H,30H2,1-3H3
InChIKeyRBGXZEBNQHFWJU-UHFFFAOYSA-N
MW427.98 g/mol
LogP8.35
Rot. Bonds4

About 4-tert-butyl-2-[2-[2-(2-chlorophenyl)phenoxy]phenyl]aniline

4-tert-butyl-2-[2-[2-(2-chlorophenyl)phenoxy]phenyl]aniline (PubChem CID 176832050) has the molecular formula C28H26ClNO and a molecular weight of 427.98 g/mol. Its IUPAC name is 4-tert-butyl-2-[2-[2-(2-chlorophenyl)phenoxy]phenyl]aniline.

Molecular Properties

Compound Name4-tert-butyl-2-[2-[2-(2-chlorophenyl)phenoxy]phenyl]aniline
PubChem CID176832050
Molecular FormulaC28H26ClNO
Molecular Weight427.98 g/mol
Exact Mass427.17
IUPAC Name4-tert-butyl-2-[2-[2-(2-chlorophenyl)phenoxy]phenyl]aniline
SMILESCC(C)(C)c1ccc(N)c(-c2ccccc2Oc2ccccc2-c2ccccc2Cl)c1
InChIInChI=1S/C28H26ClNO/c1-28(2,3)19-16-17-25(30)23(18-19)22-12-6-9-15-27(22)31-26-14-8-5-11-21(26)20-10-4-7-13-24(20)29/h4-18H,30H2,1-3H3
InChIKeyRBGXZEBNQHFWJU-UHFFFAOYSA-N
XLogP8.35
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.98
LogP ≤ 58.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-tert-butyl-2-[2-[2-(2-chlorophenyl)phenoxy]phenyl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[2-[2-(2-chlorophenyl)phenoxy]phenyl]aniline?
The IUPAC name of 4-tert-butyl-2-[2-[2-(2-chlorophenyl)phenoxy]phenyl]aniline (CID 176832050) is 4-tert-butyl-2-[2-[2-(2-chlorophenyl)phenoxy]phenyl]aniline.
What is the SMILES notation for 4-tert-butyl-2-[2-[2-(2-chlorophenyl)phenoxy]phenyl]aniline?
The canonical SMILES for 4-tert-butyl-2-[2-[2-(2-chlorophenyl)phenoxy]phenyl]aniline is CC(C)(C)c1ccc(N)c(-c2ccccc2Oc2ccccc2-c2ccccc2Cl)c1.
What is the InChIKey of 4-tert-butyl-2-[2-[2-(2-chlorophenyl)phenoxy]phenyl]aniline?
The InChIKey is RBGXZEBNQHFWJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClNO/c1-28(2,3)19-16-17-25(30)23(18-19)22-12-6-9-15-27(22)31-26-14-8-5-11-21(26)20-10-4-7-13-24(20)29/h4-18H,30H2,1-3H3.
What are the key properties of 4-tert-butyl-2-[2-[2-(2-chlorophenyl)phenoxy]phenyl]aniline?
4-tert-butyl-2-[2-[2-(2-chlorophenyl)phenoxy]phenyl]aniline has a molecular weight of 427.98 g/mol, XLogP of 8.35, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[2-[2-(2-chlorophenyl)phenoxy]phenyl]aniline is sourced from PubChem (CID 176832050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).