3-[[2-(3-bromophenoxy)acetyl]-ethylamino]butanoic acid

C14H18BrNO4 — CID 62821216

IUPAC3-[[2-(3-bromophenoxy)acetyl]-ethylamino]butanoic acid
SMILESCCN(C(=O)COc1cccc(Br)c1)C(C)CC(=O)O
InChIInChI=1S/C14H18BrNO4/c1-3-16(10(2)7-14(18)19)13(17)9-20-12-6-4-5-11(15)8-12/h4-6,8,10H,3,7,9H2,1-2H3,(H,18,19)
InChIKeyZBZYFKNXLPVING-UHFFFAOYSA-N
MW344.21 g/mol
LogP2.54
Rot. Bonds7

About 3-[[2-(3-bromophenoxy)acetyl]-ethylamino]butanoic acid

3-[[2-(3-bromophenoxy)acetyl]-ethylamino]butanoic acid (PubChem CID 62821216) has the molecular formula C14H18BrNO4 and a molecular weight of 344.21 g/mol. Its IUPAC name is 3-[[2-(3-bromophenoxy)acetyl]-ethylamino]butanoic acid.

Molecular Properties

Compound Name3-[[2-(3-bromophenoxy)acetyl]-ethylamino]butanoic acid
PubChem CID62821216
Molecular FormulaC14H18BrNO4
Molecular Weight344.21 g/mol
Exact Mass343.04
IUPAC Name3-[[2-(3-bromophenoxy)acetyl]-ethylamino]butanoic acid
SMILESCCN(C(=O)COc1cccc(Br)c1)C(C)CC(=O)O
InChIInChI=1S/C14H18BrNO4/c1-3-16(10(2)7-14(18)19)13(17)9-20-12-6-4-5-11(15)8-12/h4-6,8,10H,3,7,9H2,1-2H3,(H,18,19)
InChIKeyZBZYFKNXLPVING-UHFFFAOYSA-N
XLogP2.54
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[[2-(3-bromophenoxy)acetyl]-ethylamino]butanoic 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-[[2-(3,4-dimethylphenoxy)acetyl]-ethylamino]butanoic acid
CID 62820868
2-(3-bromophenoxy)-N,N-diethylacetamide
CID 24689388
3-[[2-(3-bromophenoxy)acetyl]-(2-methylpropyl)amino]propanoic acid
CID 119189919
2-(3-bromophenoxy)-N,N-dipropylacetamide
CID 112977337
2-[[2-(3-bromophenoxy)acetyl]amino]butanoic acid
CID 43387178
2-[[2-(3-bromophenoxy)acetyl]amino]-3-methylbutanoic acid
CID 3530351
2-(3-bromophenoxy)-N-(3-hydroxybutyl)-N-methylacetamide
CID 115691544
2-[[2-(3-bromophenoxy)acetyl]amino]-3-methylpentanamide
CID 78773270
2-(3-aminophenoxy)-N-[1-(dimethylamino)propan-2-yl]-N-ethylacetamide
CID 103187365
3-[[2-(2,5-dichlorophenoxy)acetyl]-ethylamino]butanoic acid
CID 62827242
2-[3-(3-bromophenoxy)propanoyl-propan-2-ylamino]acetic acid
CID 60832392
4-(3-bromophenoxy)-3-hydroxybutanoic acid
CID 82093685

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3-bromophenoxy)acetyl]-ethylamino]butanoic acid?
The IUPAC name of 3-[[2-(3-bromophenoxy)acetyl]-ethylamino]butanoic acid (CID 62821216) is 3-[[2-(3-bromophenoxy)acetyl]-ethylamino]butanoic acid.
What is the SMILES notation for 3-[[2-(3-bromophenoxy)acetyl]-ethylamino]butanoic acid?
The canonical SMILES for 3-[[2-(3-bromophenoxy)acetyl]-ethylamino]butanoic acid is CCN(C(=O)COc1cccc(Br)c1)C(C)CC(=O)O.
What is the InChIKey of 3-[[2-(3-bromophenoxy)acetyl]-ethylamino]butanoic acid?
The InChIKey is ZBZYFKNXLPVING-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO4/c1-3-16(10(2)7-14(18)19)13(17)9-20-12-6-4-5-11(15)8-12/h4-6,8,10H,3,7,9H2,1-2H3,(H,18,19).
What are the key properties of 3-[[2-(3-bromophenoxy)acetyl]-ethylamino]butanoic acid?
3-[[2-(3-bromophenoxy)acetyl]-ethylamino]butanoic acid has a molecular weight of 344.21 g/mol, XLogP of 2.54, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3-bromophenoxy)acetyl]-ethylamino]butanoic acid is sourced from PubChem (CID 62821216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).