2,4-bis[4-(2-methylbutan-2-yl)phenoxy]aniline

C28H35NO2 — CID 20504800

IUPAC2,4-bis[4-(2-methylbutan-2-yl)phenoxy]aniline
SMILESCCC(C)(C)c1ccc(Oc2ccc(N)c(Oc3ccc(C(C)(C)CC)cc3)c2)cc1
InChIInChI=1S/C28H35NO2/c1-7-27(3,4)20-9-13-22(14-10-20)30-24-17-18-25(29)26(19-24)31-23-15-11-21(12-16-23)28(5,6)8-2/h9-19H,7-8,29H2,1-6H3
InChIKeyXVSLJFNZJMJVDB-UHFFFAOYSA-N
MW417.59 g/mol
LogP8.23
Rot. Bonds8

About 2,4-bis[4-(2-methylbutan-2-yl)phenoxy]aniline

2,4-bis[4-(2-methylbutan-2-yl)phenoxy]aniline (PubChem CID 20504800) has the molecular formula C28H35NO2 and a molecular weight of 417.59 g/mol. Its IUPAC name is 2,4-bis[4-(2-methylbutan-2-yl)phenoxy]aniline.

Molecular Properties

Compound Name2,4-bis[4-(2-methylbutan-2-yl)phenoxy]aniline
PubChem CID20504800
Molecular FormulaC28H35NO2
Molecular Weight417.59 g/mol
Exact Mass417.27
IUPAC Name2,4-bis[4-(2-methylbutan-2-yl)phenoxy]aniline
SMILESCCC(C)(C)c1ccc(Oc2ccc(N)c(Oc3ccc(C(C)(C)CC)cc3)c2)cc1
InChIInChI=1S/C28H35NO2/c1-7-27(3,4)20-9-13-22(14-10-20)30-24-17-18-25(29)26(19-24)31-23-15-11-21(12-16-23)28(5,6)8-2/h9-19H,7-8,29H2,1-6H3
InChIKeyXVSLJFNZJMJVDB-UHFFFAOYSA-N
XLogP8.23
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.59
LogP ≤ 58.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-[4-(2-methylbutan-2-yl)phenoxy]aniline
CID 115469228
2-chloro-4-[4-(2-methylbutan-2-yl)phenoxy]aniline
CID 106701502
5-bromo-2-[4-(2-methylbutan-2-yl)phenoxy]aniline
CID 26190475
4-(4-tert-butylphenoxy)-2-methoxyaniline
CID 63675564
1-(2-methylbutan-2-yl)-4-phenoxybenzene
CID 67473143
4-[4-[1,1-bis[4-(4-amino-3-methoxyphenoxy)phenyl]ethyl]phenoxy]-2-methoxyaniline
CID 66649899
[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]phenyl]hydrazine
CID 91743230
(1S)-1-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]ethanamine
CID 28537427
3,5-difluoro-4-[4-(2-methylbutan-2-yl)phenoxy]aniline
CID 63457086
[3-fluoro-4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]methanamine
CID 28966135
4-[4-amino-3-(4-carboxyphenoxy)phenoxy]benzoic acid
CID 122388831
2-ethoxy-4-(4-methoxyphenoxy)aniline
CID 63675944

Frequently Asked Questions

What is the IUPAC name of 2,4-bis[4-(2-methylbutan-2-yl)phenoxy]aniline?
The IUPAC name of 2,4-bis[4-(2-methylbutan-2-yl)phenoxy]aniline (CID 20504800) is 2,4-bis[4-(2-methylbutan-2-yl)phenoxy]aniline.
What is the SMILES notation for 2,4-bis[4-(2-methylbutan-2-yl)phenoxy]aniline?
The canonical SMILES for 2,4-bis[4-(2-methylbutan-2-yl)phenoxy]aniline is CCC(C)(C)c1ccc(Oc2ccc(N)c(Oc3ccc(C(C)(C)CC)cc3)c2)cc1.
What is the InChIKey of 2,4-bis[4-(2-methylbutan-2-yl)phenoxy]aniline?
The InChIKey is XVSLJFNZJMJVDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35NO2/c1-7-27(3,4)20-9-13-22(14-10-20)30-24-17-18-25(29)26(19-24)31-23-15-11-21(12-16-23)28(5,6)8-2/h9-19H,7-8,29H2,1-6H3.
What are the key properties of 2,4-bis[4-(2-methylbutan-2-yl)phenoxy]aniline?
2,4-bis[4-(2-methylbutan-2-yl)phenoxy]aniline has a molecular weight of 417.59 g/mol, XLogP of 8.23, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[4-(2-methylbutan-2-yl)phenoxy]aniline is sourced from PubChem (CID 20504800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).