N-[2-(2,4-ditert-butylphenoxy)ethyl]-2-(2-methylpropoxy)aniline

C26H39NO2 — CID 54800070

IUPACN-[2-(2,4-ditert-butylphenoxy)ethyl]-2-(2-methylpropoxy)aniline
SMILESCC(C)COc1ccccc1NCCOc1ccc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C26H39NO2/c1-19(2)18-29-24-12-10-9-11-22(24)27-15-16-28-23-14-13-20(25(3,4)5)17-21(23)26(6,7)8/h9-14,17,19,27H,15-16,18H2,1-8H3
InChIKeyXNEZDEJVSOPWLC-UHFFFAOYSA-N
MW397.60 g/mol
LogP6.81
Rot. Bonds8

About N-[2-(2,4-ditert-butylphenoxy)ethyl]-2-(2-methylpropoxy)aniline

N-[2-(2,4-ditert-butylphenoxy)ethyl]-2-(2-methylpropoxy)aniline (PubChem CID 54800070) has the molecular formula C26H39NO2 and a molecular weight of 397.60 g/mol. Its IUPAC name is N-[2-(2,4-ditert-butylphenoxy)ethyl]-2-(2-methylpropoxy)aniline.

Molecular Properties

Compound NameN-[2-(2,4-ditert-butylphenoxy)ethyl]-2-(2-methylpropoxy)aniline
PubChem CID54800070
Molecular FormulaC26H39NO2
Molecular Weight397.60 g/mol
Exact Mass397.30
IUPAC NameN-[2-(2,4-ditert-butylphenoxy)ethyl]-2-(2-methylpropoxy)aniline
SMILESCC(C)COc1ccccc1NCCOc1ccc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C26H39NO2/c1-19(2)18-29-24-12-10-9-11-22(24)27-15-16-28-23-14-13-20(25(3,4)5)17-21(23)26(6,7)8/h9-14,17,19,27H,15-16,18H2,1-8H3
InChIKeyXNEZDEJVSOPWLC-UHFFFAOYSA-N
XLogP6.81
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.60
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2,4-ditert-butylphenoxy)ethyl]-2-methoxyaniline
CID 54798140
3-chloro-N-[2-(2,4-ditert-butylphenoxy)ethyl]-2-methylaniline
CID 54797157
N-[2-(2,4-ditert-butylphenoxy)ethyl]-3-(2-phenoxyethoxy)aniline
CID 54800763
N-[2-(2-tert-butylphenoxy)ethyl]-2-(3-phenylpropoxy)aniline
CID 54801302
N-[2-(2,4-ditert-butylphenoxy)ethyl]-3-phenylmethoxyaniline
CID 54801603
N-[2-(2,4-ditert-butylphenoxy)ethyl]prop-2-en-1-amine
CID 63506868
2-[2-(2,4-ditert-butylphenoxy)ethoxy]benzaldehyde
CID 22685837
3-chloro-N-[2-(2,4-ditert-butylphenoxy)ethyl]-4-fluoroaniline
CID 54798275
1-(2,4-ditert-butylphenoxy)-N-methylbutan-2-amine
CID 63473970
2-ethoxy-N-[2-(2-propan-2-ylphenoxy)ethyl]aniline
CID 54798096
2,4-ditert-butyl-1-[2-(1-methoxyethoxy)ethoxy]benzene
CID 20728990
N-[[2-(3-methylbutoxy)phenyl]methyl]-2-(2-methylpropoxy)aniline
CID 54800105

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,4-ditert-butylphenoxy)ethyl]-2-(2-methylpropoxy)aniline?
The IUPAC name of N-[2-(2,4-ditert-butylphenoxy)ethyl]-2-(2-methylpropoxy)aniline (CID 54800070) is N-[2-(2,4-ditert-butylphenoxy)ethyl]-2-(2-methylpropoxy)aniline.
What is the SMILES notation for N-[2-(2,4-ditert-butylphenoxy)ethyl]-2-(2-methylpropoxy)aniline?
The canonical SMILES for N-[2-(2,4-ditert-butylphenoxy)ethyl]-2-(2-methylpropoxy)aniline is CC(C)COc1ccccc1NCCOc1ccc(C(C)(C)C)cc1C(C)(C)C.
What is the InChIKey of N-[2-(2,4-ditert-butylphenoxy)ethyl]-2-(2-methylpropoxy)aniline?
The InChIKey is XNEZDEJVSOPWLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39NO2/c1-19(2)18-29-24-12-10-9-11-22(24)27-15-16-28-23-14-13-20(25(3,4)5)17-21(23)26(6,7)8/h9-14,17,19,27H,15-16,18H2,1-8H3.
What are the key properties of N-[2-(2,4-ditert-butylphenoxy)ethyl]-2-(2-methylpropoxy)aniline?
N-[2-(2,4-ditert-butylphenoxy)ethyl]-2-(2-methylpropoxy)aniline has a molecular weight of 397.60 g/mol, XLogP of 6.81, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,4-ditert-butylphenoxy)ethyl]-2-(2-methylpropoxy)aniline is sourced from PubChem (CID 54800070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).