3-[4-[4-(3-tert-butylphenoxy)phenyl]phenoxy]aniline

C28H27NO2 — CID 143534956

IUPAC3-[4-[4-(3-tert-butylphenoxy)phenyl]phenoxy]aniline
SMILESCC(C)(C)c1cccc(Oc2ccc(-c3ccc(Oc4cccc(N)c4)cc3)cc2)c1
InChIInChI=1S/C28H27NO2/c1-28(2,3)22-6-4-8-26(18-22)30-24-14-10-20(11-15-24)21-12-16-25(17-13-21)31-27-9-5-7-23(29)19-27/h4-19H,29H2,1-3H3
InChIKeyCTHXZLRECVROLJ-UHFFFAOYSA-N
MW409.53 g/mol
LogP7.82
Rot. Bonds5

About 3-[4-[4-(3-tert-butylphenoxy)phenyl]phenoxy]aniline

3-[4-[4-(3-tert-butylphenoxy)phenyl]phenoxy]aniline (PubChem CID 143534956) has the molecular formula C28H27NO2 and a molecular weight of 409.53 g/mol. Its IUPAC name is 3-[4-[4-(3-tert-butylphenoxy)phenyl]phenoxy]aniline.

Molecular Properties

Compound Name3-[4-[4-(3-tert-butylphenoxy)phenyl]phenoxy]aniline
PubChem CID143534956
Molecular FormulaC28H27NO2
Molecular Weight409.53 g/mol
Exact Mass409.20
IUPAC Name3-[4-[4-(3-tert-butylphenoxy)phenyl]phenoxy]aniline
SMILESCC(C)(C)c1cccc(Oc2ccc(-c3ccc(Oc4cccc(N)c4)cc3)cc2)c1
InChIInChI=1S/C28H27NO2/c1-28(2,3)22-6-4-8-26(18-22)30-24-14-10-20(11-15-24)21-12-16-25(17-13-21)31-27-9-5-7-23(29)19-27/h4-19H,29H2,1-3H3
InChIKeyCTHXZLRECVROLJ-UHFFFAOYSA-N
XLogP7.82
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.53
LogP ≤ 57.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(3-tert-butylphenoxy)phenyl]phenoxy]aniline?
The IUPAC name of 3-[4-[4-(3-tert-butylphenoxy)phenyl]phenoxy]aniline (CID 143534956) is 3-[4-[4-(3-tert-butylphenoxy)phenyl]phenoxy]aniline.
What is the SMILES notation for 3-[4-[4-(3-tert-butylphenoxy)phenyl]phenoxy]aniline?
The canonical SMILES for 3-[4-[4-(3-tert-butylphenoxy)phenyl]phenoxy]aniline is CC(C)(C)c1cccc(Oc2ccc(-c3ccc(Oc4cccc(N)c4)cc3)cc2)c1.
What is the InChIKey of 3-[4-[4-(3-tert-butylphenoxy)phenyl]phenoxy]aniline?
The InChIKey is CTHXZLRECVROLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO2/c1-28(2,3)22-6-4-8-26(18-22)30-24-14-10-20(11-15-24)21-12-16-25(17-13-21)31-27-9-5-7-23(29)19-27/h4-19H,29H2,1-3H3.
What are the key properties of 3-[4-[4-(3-tert-butylphenoxy)phenyl]phenoxy]aniline?
3-[4-[4-(3-tert-butylphenoxy)phenyl]phenoxy]aniline has a molecular weight of 409.53 g/mol, XLogP of 7.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(3-tert-butylphenoxy)phenyl]phenoxy]aniline is sourced from PubChem (CID 143534956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).