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

C23H33NO2 — CID 54798140

IUPACN-[2-(2,4-ditert-butylphenoxy)ethyl]-2-methoxyaniline
SMILESCOc1ccccc1NCCOc1ccc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C23H33NO2/c1-22(2,3)17-12-13-20(18(16-17)23(4,5)6)26-15-14-24-19-10-8-9-11-21(19)25-7/h8-13,16,24H,14-15H2,1-7H3
InChIKeyAEQVIPYIEOOWQX-UHFFFAOYSA-N
MW355.52 g/mol
LogP5.78
Rot. Bonds6

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

N-[2-(2,4-ditert-butylphenoxy)ethyl]-2-methoxyaniline (PubChem CID 54798140) has the molecular formula C23H33NO2 and a molecular weight of 355.52 g/mol. Its IUPAC name is N-[2-(2,4-ditert-butylphenoxy)ethyl]-2-methoxyaniline.

Molecular Properties

Compound NameN-[2-(2,4-ditert-butylphenoxy)ethyl]-2-methoxyaniline
PubChem CID54798140
Molecular FormulaC23H33NO2
Molecular Weight355.52 g/mol
Exact Mass355.25
IUPAC NameN-[2-(2,4-ditert-butylphenoxy)ethyl]-2-methoxyaniline
SMILESCOc1ccccc1NCCOc1ccc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C23H33NO2/c1-22(2,3)17-12-13-20(18(16-17)23(4,5)6)26-15-14-24-19-10-8-9-11-21(19)25-7/h8-13,16,24H,14-15H2,1-7H3
InChIKeyAEQVIPYIEOOWQX-UHFFFAOYSA-N
XLogP5.78
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.52
LogP ≤ 55.78
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-(2-methylpropoxy)aniline
CID 54800070
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-(2,5-dimethylphenoxy)ethyl]-2-methoxyaniline
CID 54798120
N-[2-(2,4-ditert-butylphenoxy)ethyl]-3-phenylmethoxyaniline
CID 54801603
N-[2-(2-tert-butylphenoxy)ethyl]-3-chloro-4-methoxyaniline
CID 54798707
N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-2-(2,4-ditert-butylphenoxy)ethanamine
CID 54855738
N-[2-(2,4-ditert-butylphenoxy)ethyl]prop-2-en-1-amine
CID 63506868
2-[2-(2,4-ditert-butylphenoxy)ethoxy]benzaldehyde
CID 22685837
N-[2-(2-tert-butylphenoxy)ethyl]-2-(3-phenylpropoxy)aniline
CID 54801302
3-chloro-N-[2-(2,4-ditert-butylphenoxy)ethyl]-4-fluoroaniline
CID 54798275
N-[2-(2-methoxyphenoxy)ethyl]-2-methylaniline
CID 62570750

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,4-ditert-butylphenoxy)ethyl]-2-methoxyaniline?
The IUPAC name of N-[2-(2,4-ditert-butylphenoxy)ethyl]-2-methoxyaniline (CID 54798140) is N-[2-(2,4-ditert-butylphenoxy)ethyl]-2-methoxyaniline.
What is the SMILES notation for N-[2-(2,4-ditert-butylphenoxy)ethyl]-2-methoxyaniline?
The canonical SMILES for N-[2-(2,4-ditert-butylphenoxy)ethyl]-2-methoxyaniline is COc1ccccc1NCCOc1ccc(C(C)(C)C)cc1C(C)(C)C.
What is the InChIKey of N-[2-(2,4-ditert-butylphenoxy)ethyl]-2-methoxyaniline?
The InChIKey is AEQVIPYIEOOWQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33NO2/c1-22(2,3)17-12-13-20(18(16-17)23(4,5)6)26-15-14-24-19-10-8-9-11-21(19)25-7/h8-13,16,24H,14-15H2,1-7H3.
What are the key properties of N-[2-(2,4-ditert-butylphenoxy)ethyl]-2-methoxyaniline?
N-[2-(2,4-ditert-butylphenoxy)ethyl]-2-methoxyaniline has a molecular weight of 355.52 g/mol, XLogP of 5.78, 6 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-methoxyaniline is sourced from PubChem (CID 54798140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).