2-[2-(2-acetylphenoxy)ethylamino]-2-methylbutanoic acid

C15H21NO4 — CID 79789400

IUPAC2-[2-(2-acetylphenoxy)ethylamino]-2-methylbutanoic acid
SMILESCCC(C)(NCCOc1ccccc1C(C)=O)C(=O)O
InChIInChI=1S/C15H21NO4/c1-4-15(3,14(18)19)16-9-10-20-13-8-6-5-7-12(13)11(2)17/h5-8,16H,4,9-10H2,1-3H3,(H,18,19)
InChIKeyBLDASPLYNSSYAH-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.11
Rot. Bonds8

About 2-[2-(2-acetylphenoxy)ethylamino]-2-methylbutanoic acid

2-[2-(2-acetylphenoxy)ethylamino]-2-methylbutanoic acid (PubChem CID 79789400) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-[2-(2-acetylphenoxy)ethylamino]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[2-(2-acetylphenoxy)ethylamino]-2-methylbutanoic acid
PubChem CID79789400
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name2-[2-(2-acetylphenoxy)ethylamino]-2-methylbutanoic acid
SMILESCCC(C)(NCCOc1ccccc1C(C)=O)C(=O)O
InChIInChI=1S/C15H21NO4/c1-4-15(3,14(18)19)16-9-10-20-13-8-6-5-7-12(13)11(2)17/h5-8,16H,4,9-10H2,1-3H3,(H,18,19)
InChIKeyBLDASPLYNSSYAH-UHFFFAOYSA-N
XLogP2.11
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-2-[2-(2-methylphenoxy)ethylamino]butanoic acid
CID 79789369
2-[2-(tert-butylamino)ethoxy]benzoic acid
CID 103235164
1-[2-(2-iodoethoxy)phenyl]ethanone
CID 64788575
2-[3-(4-fluorophenoxy)propylamino]-2-methylbutanoic acid
CID 79801718
1-[2-(2-hydroxy-2-methylbutoxy)phenyl]ethanone
CID 114493911
1-[2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]phenyl]ethanone
CID 115942350
1-[2-(4,4,4-trifluorobutoxy)phenyl]ethanone
CID 115513987
2-[3-(tert-butylamino)propoxy]benzamide
CID 103074303
methyl (2R)-2-[[2-(2-methoxyethoxy)benzoyl]amino]-2-methylbutanoate
CID 94811894
4-[2-(hydroxymethyl)phenoxy]-2-methyl-2-(propylamino)butanoic acid
CID 63654688
1-[2-[3-(4-ethoxyphenoxy)propoxy]phenyl]ethanone
CID 2284019
1-[2-[2-(2-butoxyethoxy)ethoxy]phenyl]ethanone
CID 43793701

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-acetylphenoxy)ethylamino]-2-methylbutanoic acid?
The IUPAC name of 2-[2-(2-acetylphenoxy)ethylamino]-2-methylbutanoic acid (CID 79789400) is 2-[2-(2-acetylphenoxy)ethylamino]-2-methylbutanoic acid.
What is the SMILES notation for 2-[2-(2-acetylphenoxy)ethylamino]-2-methylbutanoic acid?
The canonical SMILES for 2-[2-(2-acetylphenoxy)ethylamino]-2-methylbutanoic acid is CCC(C)(NCCOc1ccccc1C(C)=O)C(=O)O.
What is the InChIKey of 2-[2-(2-acetylphenoxy)ethylamino]-2-methylbutanoic acid?
The InChIKey is BLDASPLYNSSYAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-4-15(3,14(18)19)16-9-10-20-13-8-6-5-7-12(13)11(2)17/h5-8,16H,4,9-10H2,1-3H3,(H,18,19).
What are the key properties of 2-[2-(2-acetylphenoxy)ethylamino]-2-methylbutanoic acid?
2-[2-(2-acetylphenoxy)ethylamino]-2-methylbutanoic acid has a molecular weight of 279.34 g/mol, XLogP of 2.11, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-acetylphenoxy)ethylamino]-2-methylbutanoic acid is sourced from PubChem (CID 79789400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).