3-[[2-(2,5-dichlorophenoxy)acetyl]-ethylamino]butanoic acid

C14H17Cl2NO4 — CID 62827242

IUPAC3-[[2-(2,5-dichlorophenoxy)acetyl]-ethylamino]butanoic acid
SMILESCCN(C(=O)COc1cc(Cl)ccc1Cl)C(C)CC(=O)O
InChIInChI=1S/C14H17Cl2NO4/c1-3-17(9(2)6-14(19)20)13(18)8-21-12-7-10(15)4-5-11(12)16/h4-5,7,9H,3,6,8H2,1-2H3,(H,19,20)
InChIKeySBVGYFWDIUJABB-UHFFFAOYSA-N
MW334.20 g/mol
LogP3.08
Rot. Bonds7

About 3-[[2-(2,5-dichlorophenoxy)acetyl]-ethylamino]butanoic acid

3-[[2-(2,5-dichlorophenoxy)acetyl]-ethylamino]butanoic acid (PubChem CID 62827242) has the molecular formula C14H17Cl2NO4 and a molecular weight of 334.20 g/mol. Its IUPAC name is 3-[[2-(2,5-dichlorophenoxy)acetyl]-ethylamino]butanoic acid.

Molecular Properties

Compound Name3-[[2-(2,5-dichlorophenoxy)acetyl]-ethylamino]butanoic acid
PubChem CID62827242
Molecular FormulaC14H17Cl2NO4
Molecular Weight334.20 g/mol
Exact Mass333.05
IUPAC Name3-[[2-(2,5-dichlorophenoxy)acetyl]-ethylamino]butanoic acid
SMILESCCN(C(=O)COc1cc(Cl)ccc1Cl)C(C)CC(=O)O
InChIInChI=1S/C14H17Cl2NO4/c1-3-17(9(2)6-14(19)20)13(18)8-21-12-7-10(15)4-5-11(12)16/h4-5,7,9H,3,6,8H2,1-2H3,(H,19,20)
InChIKeySBVGYFWDIUJABB-UHFFFAOYSA-N
XLogP3.08
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.20
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(2,5-dichlorophenoxy)acetyl]-methylamino]propanoic acid
CID 62626399
4-(2,5-dichlorophenoxy)-3-methylbutanoic acid
CID 82091057
3-[[2-(3,4-dimethylphenoxy)acetyl]-ethylamino]butanoic acid
CID 62820868
3-[[2-(3,4-dichlorophenyl)acetyl]-ethylamino]butanoic acid
CID 62822279
ethyl 2-[[2-(2,5-dichlorophenoxy)acetyl]-ethylamino]acetate
CID 61021135
(2S)-2-[[2-(2,5-dichlorophenoxy)acetyl]amino]pentanoic acid
CID 107564359
2-[[2-(2,5-dichlorophenoxy)acetyl]amino]-N-propan-2-ylacetamide
CID 47115759
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-propan-2-ylamino]acetic acid
CID 60831363
2-[[2-(2,5-dichlorophenoxy)acetyl]amino]-N-ethylpropanamide
CID 24683076
ethyl 4-(2,5-dichlorophenoxy)-3-oxobutanoate
CID 60644149
2-(2,5-dichlorophenoxy)-N-(2-hydroxyethyl)-N-propylacetamide
CID 60703186
2-[[2-(2,5-dichlorophenoxy)acetyl]amino]hexanoic acid
CID 43469750

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2,5-dichlorophenoxy)acetyl]-ethylamino]butanoic acid?
The IUPAC name of 3-[[2-(2,5-dichlorophenoxy)acetyl]-ethylamino]butanoic acid (CID 62827242) is 3-[[2-(2,5-dichlorophenoxy)acetyl]-ethylamino]butanoic acid.
What is the SMILES notation for 3-[[2-(2,5-dichlorophenoxy)acetyl]-ethylamino]butanoic acid?
The canonical SMILES for 3-[[2-(2,5-dichlorophenoxy)acetyl]-ethylamino]butanoic acid is CCN(C(=O)COc1cc(Cl)ccc1Cl)C(C)CC(=O)O.
What is the InChIKey of 3-[[2-(2,5-dichlorophenoxy)acetyl]-ethylamino]butanoic acid?
The InChIKey is SBVGYFWDIUJABB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2NO4/c1-3-17(9(2)6-14(19)20)13(18)8-21-12-7-10(15)4-5-11(12)16/h4-5,7,9H,3,6,8H2,1-2H3,(H,19,20).
What are the key properties of 3-[[2-(2,5-dichlorophenoxy)acetyl]-ethylamino]butanoic acid?
3-[[2-(2,5-dichlorophenoxy)acetyl]-ethylamino]butanoic acid has a molecular weight of 334.20 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2,5-dichlorophenoxy)acetyl]-ethylamino]butanoic acid is sourced from PubChem (CID 62827242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).