2-[2-(3-methylbut-2-enoylamino)phenoxy]acetic acid

C13H15NO4 — CID 55241875

IUPAC2-[2-(3-methylbut-2-enoylamino)phenoxy]acetic acid
SMILESCC(C)=CC(=O)Nc1ccccc1OCC(=O)O
InChIInChI=1S/C13H15NO4/c1-9(2)7-12(15)14-10-5-3-4-6-11(10)18-8-13(16)17/h3-7H,8H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyZQMGXKWAFGGWOH-UHFFFAOYSA-N
MW249.27 g/mol
LogP2.05
Rot. Bonds5

About 2-[2-(3-methylbut-2-enoylamino)phenoxy]acetic acid

2-[2-(3-methylbut-2-enoylamino)phenoxy]acetic acid (PubChem CID 55241875) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 2-[2-(3-methylbut-2-enoylamino)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-(3-methylbut-2-enoylamino)phenoxy]acetic acid
PubChem CID55241875
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name2-[2-(3-methylbut-2-enoylamino)phenoxy]acetic acid
SMILESCC(C)=CC(=O)Nc1ccccc1OCC(=O)O
InChIInChI=1S/C13H15NO4/c1-9(2)7-12(15)14-10-5-3-4-6-11(10)18-8-13(16)17/h3-7H,8H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyZQMGXKWAFGGWOH-UHFFFAOYSA-N
XLogP2.05
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(2-methoxyphenyl)-3-methylbut-2-enamide
CID 19177446
2-[2-[[(2E,4E)-hexa-2,4-dienoyl]amino]phenoxy]acetic acid
CID 55242457
2-[2-(2-methylprop-2-enoylamino)phenoxy]acetic acid
CID 13070434
11-[2-(carboxymethoxy)anilino]-11-oxoundecanoic acid
CID 18795886
2-[2-(but-2-ynoylamino)phenoxy]acetic acid
CID 107986692
2-[2-[3-(furan-2-yl)prop-2-enoylamino]phenoxy]acetic acid
CID 77004994
2-[2-[(3-oxo-3-phenylpropanoyl)amino]phenoxy]acetic acid
CID 35261813
2-[2-(pent-4-enoylamino)phenoxy]acetic acid
CID 55242650
2-[2-[(3-amino-2,2,3-trimethylbutanoyl)amino]phenoxy]acetic acid
CID 65266651
2-[2-(2-aminobutanoylamino)phenoxy]acetic acid
CID 63745017
2-[2-[(3-methoxy-3-methylbutanoyl)amino]phenoxy]acetic acid
CID 103018697
2-[2-(2-methylpentanoylamino)phenoxy]acetic acid
CID 63745685

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-methylbut-2-enoylamino)phenoxy]acetic acid?
The IUPAC name of 2-[2-(3-methylbut-2-enoylamino)phenoxy]acetic acid (CID 55241875) is 2-[2-(3-methylbut-2-enoylamino)phenoxy]acetic acid.
What is the SMILES notation for 2-[2-(3-methylbut-2-enoylamino)phenoxy]acetic acid?
The canonical SMILES for 2-[2-(3-methylbut-2-enoylamino)phenoxy]acetic acid is CC(C)=CC(=O)Nc1ccccc1OCC(=O)O.
What is the InChIKey of 2-[2-(3-methylbut-2-enoylamino)phenoxy]acetic acid?
The InChIKey is ZQMGXKWAFGGWOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-9(2)7-12(15)14-10-5-3-4-6-11(10)18-8-13(16)17/h3-7H,8H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 2-[2-(3-methylbut-2-enoylamino)phenoxy]acetic acid?
2-[2-(3-methylbut-2-enoylamino)phenoxy]acetic acid has a molecular weight of 249.27 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-methylbut-2-enoylamino)phenoxy]acetic acid is sourced from PubChem (CID 55241875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).