4-(2-ethoxyethoxy)-N-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]aniline

C22H31NO3 — CID 54801159

IUPAC4-(2-ethoxyethoxy)-N-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]aniline
SMILESCCOCCOc1ccc(NCCOc2cc(C)ccc2C(C)C)cc1
InChIInChI=1S/C22H31NO3/c1-5-24-14-15-25-20-9-7-19(8-10-20)23-12-13-26-22-16-18(4)6-11-21(22)17(2)3/h6-11,16-17,23H,5,12-15H2,1-4H3
InChIKeyWOODMZUNRBKNMK-UHFFFAOYSA-N
MW357.49 g/mol
LogP5.02
Rot. Bonds11

About 4-(2-ethoxyethoxy)-N-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]aniline

4-(2-ethoxyethoxy)-N-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]aniline (PubChem CID 54801159) has the molecular formula C22H31NO3 and a molecular weight of 357.49 g/mol. Its IUPAC name is 4-(2-ethoxyethoxy)-N-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]aniline.

Molecular Properties

Compound Name4-(2-ethoxyethoxy)-N-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]aniline
PubChem CID54801159
Molecular FormulaC22H31NO3
Molecular Weight357.49 g/mol
Exact Mass357.23
IUPAC Name4-(2-ethoxyethoxy)-N-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]aniline
SMILESCCOCCOc1ccc(NCCOc2cc(C)ccc2C(C)C)cc1
InChIInChI=1S/C22H31NO3/c1-5-24-14-15-25-20-9-7-19(8-10-20)23-12-13-26-22-16-18(4)6-11-21(22)17(2)3/h6-11,16-17,23H,5,12-15H2,1-4H3
InChIKeyWOODMZUNRBKNMK-UHFFFAOYSA-N
XLogP5.02
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.49
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-4-(2-phenylethoxy)aniline
CID 54800197
3-(2-ethoxyethoxy)-N-[2-(2-propan-2-ylphenoxy)ethyl]aniline
CID 54801785
3,5-dichloro-N-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]aniline
CID 54796892
1-[2-(2-ethoxyethoxy)-4-methylphenyl]-N-ethylethanamine
CID 63640644
(1R)-1-[2-(2-ethoxyethoxy)-4-methylphenyl]ethanamine
CID 63639630
4-methyl-N-[2-(4-methylphenoxy)ethyl]aniline
CID 4072797
N-(3-ethoxypropyl)-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 78759998
2-(2,5-dimethylphenoxy)-N-[4-(2-ethoxyethoxy)phenyl]propanamide
CID 17130600
2-[2-[2-(3-methoxyphenoxy)ethoxy]ethoxy]-4-methyl-1-propan-2-ylbenzene
CID 2283471
N-[2-(4-methylphenoxy)ethyl]-4-propoxyaniline
CID 54799087
4-methyl-N-[2-(4-propoxyphenoxy)ethyl]aniline
CID 63517332
4-ethoxy-N-(3-ethoxypropyl)aniline
CID 65176310

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethoxyethoxy)-N-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]aniline?
The IUPAC name of 4-(2-ethoxyethoxy)-N-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]aniline (CID 54801159) is 4-(2-ethoxyethoxy)-N-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]aniline.
What is the SMILES notation for 4-(2-ethoxyethoxy)-N-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]aniline?
The canonical SMILES for 4-(2-ethoxyethoxy)-N-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]aniline is CCOCCOc1ccc(NCCOc2cc(C)ccc2C(C)C)cc1.
What is the InChIKey of 4-(2-ethoxyethoxy)-N-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]aniline?
The InChIKey is WOODMZUNRBKNMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO3/c1-5-24-14-15-25-20-9-7-19(8-10-20)23-12-13-26-22-16-18(4)6-11-21(22)17(2)3/h6-11,16-17,23H,5,12-15H2,1-4H3.
What are the key properties of 4-(2-ethoxyethoxy)-N-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]aniline?
4-(2-ethoxyethoxy)-N-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]aniline has a molecular weight of 357.49 g/mol, XLogP of 5.02, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethoxyethoxy)-N-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]aniline is sourced from PubChem (CID 54801159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).