3-[4-bromo-2-[1-(ethylamino)ethyl]phenoxy]-2,2-dimethylpropanoic acid

C15H22BrNO3 — CID 79628918

IUPAC3-[4-bromo-2-[1-(ethylamino)ethyl]phenoxy]-2,2-dimethylpropanoic acid
SMILESCCNC(C)c1cc(Br)ccc1OCC(C)(C)C(=O)O
InChIInChI=1S/C15H22BrNO3/c1-5-17-10(2)12-8-11(16)6-7-13(12)20-9-15(3,4)14(18)19/h6-8,10,17H,5,9H2,1-4H3,(H,18,19)
InChIKeyRSCSNFAHPYEPJO-UHFFFAOYSA-N
MW344.25 g/mol
LogP3.61
Rot. Bonds7

About 3-[4-bromo-2-[1-(ethylamino)ethyl]phenoxy]-2,2-dimethylpropanoic acid

3-[4-bromo-2-[1-(ethylamino)ethyl]phenoxy]-2,2-dimethylpropanoic acid (PubChem CID 79628918) has the molecular formula C15H22BrNO3 and a molecular weight of 344.25 g/mol. Its IUPAC name is 3-[4-bromo-2-[1-(ethylamino)ethyl]phenoxy]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[4-bromo-2-[1-(ethylamino)ethyl]phenoxy]-2,2-dimethylpropanoic acid
PubChem CID79628918
Molecular FormulaC15H22BrNO3
Molecular Weight344.25 g/mol
Exact Mass343.08
IUPAC Name3-[4-bromo-2-[1-(ethylamino)ethyl]phenoxy]-2,2-dimethylpropanoic acid
SMILESCCNC(C)c1cc(Br)ccc1OCC(C)(C)C(=O)O
InChIInChI=1S/C15H22BrNO3/c1-5-17-10(2)12-8-11(16)6-7-13(12)20-9-15(3,4)14(18)19/h6-8,10,17H,5,9H2,1-4H3,(H,18,19)
InChIKeyRSCSNFAHPYEPJO-UHFFFAOYSA-N
XLogP3.61
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.25
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[4-bromo-2-[1-(ethylamino)ethyl]phenoxy]-2,2-dimethylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-bromo-2-[1-(propylamino)ethyl]phenoxy]-2,2-dimethylpropanoic acid
CID 79621031
2-[4-bromo-2-[1-(ethylamino)ethyl]phenoxy]-N-(2-methylpropyl)acetamide
CID 62393116
methyl 3-(4-bromo-2-propan-2-ylphenoxy)-2,2-dimethylpropanoate
CID 113302849
2-[4-bromo-2-[1-(propylamino)ethyl]phenoxy]-N-ethylacetamide
CID 62393036
1-[5-bromo-2-(4-methylpentoxy)phenyl]-N-ethylethanamine
CID 82976012
2-[4-bromo-2-[1-(ethylamino)ethyl]phenoxy]-N-methylpropanamide
CID 62392989
3-[[4-bromo-2-[1-(propylamino)ethyl]phenoxy]methyl]pentan-3-ol
CID 114491939
1-[5-bromo-2-(4-methylpentan-2-yloxy)phenyl]-N-ethylethanamine
CID 82976432
2-[4-bromo-2-[1-(ethylamino)ethyl]phenoxy]-N-propylpropanamide
CID 62392946
1-[5-bromo-2-(cyclopentylmethoxy)phenyl]-N-ethylethanamine
CID 63500340
3-(4-bromo-2-nitrophenoxy)-2,2-dimethylpropanoic acid
CID 79622372
2-[5-bromo-2-[1-(ethylamino)ethyl]phenoxy]-N-(cyanomethyl)acetamide
CID 102947684

Frequently Asked Questions

What is the IUPAC name of 3-[4-bromo-2-[1-(ethylamino)ethyl]phenoxy]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[4-bromo-2-[1-(ethylamino)ethyl]phenoxy]-2,2-dimethylpropanoic acid (CID 79628918) is 3-[4-bromo-2-[1-(ethylamino)ethyl]phenoxy]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[4-bromo-2-[1-(ethylamino)ethyl]phenoxy]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[4-bromo-2-[1-(ethylamino)ethyl]phenoxy]-2,2-dimethylpropanoic acid is CCNC(C)c1cc(Br)ccc1OCC(C)(C)C(=O)O.
What is the InChIKey of 3-[4-bromo-2-[1-(ethylamino)ethyl]phenoxy]-2,2-dimethylpropanoic acid?
The InChIKey is RSCSNFAHPYEPJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO3/c1-5-17-10(2)12-8-11(16)6-7-13(12)20-9-15(3,4)14(18)19/h6-8,10,17H,5,9H2,1-4H3,(H,18,19).
What are the key properties of 3-[4-bromo-2-[1-(ethylamino)ethyl]phenoxy]-2,2-dimethylpropanoic acid?
3-[4-bromo-2-[1-(ethylamino)ethyl]phenoxy]-2,2-dimethylpropanoic acid has a molecular weight of 344.25 g/mol, XLogP of 3.61, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-bromo-2-[1-(ethylamino)ethyl]phenoxy]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 79628918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).