3-tert-butyl-N-[2-[3-(2-methoxyethoxy)phenyl]-2-methylpropyl]aniline

C23H33NO2 — CID 167076442

IUPAC3-tert-butyl-N-[2-[3-(2-methoxyethoxy)phenyl]-2-methylpropyl]aniline
SMILESCOCCOc1cccc(C(C)(C)CNc2cccc(C(C)(C)C)c2)c1
InChIInChI=1S/C23H33NO2/c1-22(2,3)18-9-7-11-20(15-18)24-17-23(4,5)19-10-8-12-21(16-19)26-14-13-25-6/h7-12,15-16,24H,13-14,17H2,1-6H3
InChIKeyIMSYPTXZJSZQOL-UHFFFAOYSA-N
MW355.52 g/mol
LogP5.40
Rot. Bonds8

About 3-tert-butyl-N-[2-[3-(2-methoxyethoxy)phenyl]-2-methylpropyl]aniline

3-tert-butyl-N-[2-[3-(2-methoxyethoxy)phenyl]-2-methylpropyl]aniline (PubChem CID 167076442) has the molecular formula C23H33NO2 and a molecular weight of 355.52 g/mol. Its IUPAC name is 3-tert-butyl-N-[2-[3-(2-methoxyethoxy)phenyl]-2-methylpropyl]aniline.

Molecular Properties

Compound Name3-tert-butyl-N-[2-[3-(2-methoxyethoxy)phenyl]-2-methylpropyl]aniline
PubChem CID167076442
Molecular FormulaC23H33NO2
Molecular Weight355.52 g/mol
Exact Mass355.25
IUPAC Name3-tert-butyl-N-[2-[3-(2-methoxyethoxy)phenyl]-2-methylpropyl]aniline
SMILESCOCCOc1cccc(C(C)(C)CNc2cccc(C(C)(C)C)c2)c1
InChIInChI=1S/C23H33NO2/c1-22(2,3)18-9-7-11-20(15-18)24-17-23(4,5)19-10-8-12-21(16-19)26-14-13-25-6/h7-12,15-16,24H,13-14,17H2,1-6H3
InChIKeyIMSYPTXZJSZQOL-UHFFFAOYSA-N
XLogP5.40
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.52
LogP ≤ 55.40
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

1-tert-butyl-3-(5-methoxypentoxy)benzene
CID 71001678
N-[2-(4-tert-butylphenoxy)ethyl]-3-(2-methoxyethoxy)aniline
CID 54803038
N-[2-(4-tert-butylphenoxy)propyl]-3-(2-methoxyethoxy)aniline
CID 54803138
N-(2,2-dimethoxyethyl)-3-(2-methoxyethoxy)aniline
CID 63698128
N-(cyclopropylmethyl)-3-(2-methoxyethoxy)aniline
CID 54803051
3-[2-(3-tert-butylphenoxy)ethoxy]aniline
CID 39386100
2-(3-tert-butylphenoxy)ethyl acetate
CID 20619578
3-(2-methoxyethoxy)-N-[2-(4-methoxyphenoxy)ethyl]aniline
CID 54803079
3-(2-methoxyethoxy)-N-phenylaniline
CID 156904975
N-hexyl-3-(2-methoxyethoxy)aniline
CID 54803081
N-(2-chloroprop-2-enyl)-3-(2-methoxyethoxy)aniline
CID 167880606
4-tert-butyl-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17169981

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[2-[3-(2-methoxyethoxy)phenyl]-2-methylpropyl]aniline?
The IUPAC name of 3-tert-butyl-N-[2-[3-(2-methoxyethoxy)phenyl]-2-methylpropyl]aniline (CID 167076442) is 3-tert-butyl-N-[2-[3-(2-methoxyethoxy)phenyl]-2-methylpropyl]aniline.
What is the SMILES notation for 3-tert-butyl-N-[2-[3-(2-methoxyethoxy)phenyl]-2-methylpropyl]aniline?
The canonical SMILES for 3-tert-butyl-N-[2-[3-(2-methoxyethoxy)phenyl]-2-methylpropyl]aniline is COCCOc1cccc(C(C)(C)CNc2cccc(C(C)(C)C)c2)c1.
What is the InChIKey of 3-tert-butyl-N-[2-[3-(2-methoxyethoxy)phenyl]-2-methylpropyl]aniline?
The InChIKey is IMSYPTXZJSZQOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33NO2/c1-22(2,3)18-9-7-11-20(15-18)24-17-23(4,5)19-10-8-12-21(16-19)26-14-13-25-6/h7-12,15-16,24H,13-14,17H2,1-6H3.
What are the key properties of 3-tert-butyl-N-[2-[3-(2-methoxyethoxy)phenyl]-2-methylpropyl]aniline?
3-tert-butyl-N-[2-[3-(2-methoxyethoxy)phenyl]-2-methylpropyl]aniline has a molecular weight of 355.52 g/mol, XLogP of 5.40, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-[2-[3-(2-methoxyethoxy)phenyl]-2-methylpropyl]aniline is sourced from PubChem (CID 167076442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).