ethyl 2-[1-(2,3,4-trichlorophenyl)ethylamino]propanoate

C13H16Cl3NO2 — CID 61498523

IUPACethyl 2-[1-(2,3,4-trichlorophenyl)ethylamino]propanoate
SMILESCCOC(=O)C(C)NC(C)c1ccc(Cl)c(Cl)c1Cl
InChIInChI=1S/C13H16Cl3NO2/c1-4-19-13(18)8(3)17-7(2)9-5-6-10(14)12(16)11(9)15/h5-8,17H,4H2,1-3H3
InChIKeyICHUYBBGRWXIPW-UHFFFAOYSA-N
MW324.64 g/mol
LogP4.25
Rot. Bonds5

About ethyl 2-[1-(2,3,4-trichlorophenyl)ethylamino]propanoate

ethyl 2-[1-(2,3,4-trichlorophenyl)ethylamino]propanoate (PubChem CID 61498523) has the molecular formula C13H16Cl3NO2 and a molecular weight of 324.64 g/mol. Its IUPAC name is ethyl 2-[1-(2,3,4-trichlorophenyl)ethylamino]propanoate.

Molecular Properties

Compound Nameethyl 2-[1-(2,3,4-trichlorophenyl)ethylamino]propanoate
PubChem CID61498523
Molecular FormulaC13H16Cl3NO2
Molecular Weight324.64 g/mol
Exact Mass323.02
IUPAC Nameethyl 2-[1-(2,3,4-trichlorophenyl)ethylamino]propanoate
SMILESCCOC(=O)C(C)NC(C)c1ccc(Cl)c(Cl)c1Cl
InChIInChI=1S/C13H16Cl3NO2/c1-4-19-13(18)8(3)17-7(2)9-5-6-10(14)12(16)11(9)15/h5-8,17H,4H2,1-3H3
InChIKeyICHUYBBGRWXIPW-UHFFFAOYSA-N
XLogP4.25
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.64
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[1-(2,3,4-trichlorophenyl)ethylamino]propanoate
CID 60781951
N-[1-(2,3,4-trichlorophenyl)ethyl]pentan-3-amine
CID 43756565
ethyl 2-[[(1R)-1-(2-methoxyphenyl)ethyl]amino]propanoate
CID 81387523
ethyl 2-[1-(2-hydroxy-5-methylphenyl)ethylamino]propanoate
CID 54960179
ethyl 2-[1-(2,6-difluorophenyl)ethylamino]propanoate
CID 54960329
ethyl 2-[1-(2,5-dimethylthiophen-3-yl)ethylamino]propanoate
CID 61498588
N-ethyl-N-methyl-2-[1-(2,3,4-trichlorophenyl)ethylamino]acetamide
CID 104926715
1-(2,3,4-trichlorophenyl)ethylhydrazine
CID 53402187
ethyl 2-[(2,5-dichlorobenzoyl)amino]propanoate
CID 61343869
ethyl 2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]propanoate
CID 81370863
N-[1-(2,3,4-trichlorophenyl)ethyl]pent-1-yn-3-amine
CID 114160570
2,2-diethoxy-N-[1-(2,3,4-trichlorophenyl)ethyl]ethanamine
CID 79548559

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(2,3,4-trichlorophenyl)ethylamino]propanoate?
The IUPAC name of ethyl 2-[1-(2,3,4-trichlorophenyl)ethylamino]propanoate (CID 61498523) is ethyl 2-[1-(2,3,4-trichlorophenyl)ethylamino]propanoate.
What is the SMILES notation for ethyl 2-[1-(2,3,4-trichlorophenyl)ethylamino]propanoate?
The canonical SMILES for ethyl 2-[1-(2,3,4-trichlorophenyl)ethylamino]propanoate is CCOC(=O)C(C)NC(C)c1ccc(Cl)c(Cl)c1Cl.
What is the InChIKey of ethyl 2-[1-(2,3,4-trichlorophenyl)ethylamino]propanoate?
The InChIKey is ICHUYBBGRWXIPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl3NO2/c1-4-19-13(18)8(3)17-7(2)9-5-6-10(14)12(16)11(9)15/h5-8,17H,4H2,1-3H3.
What are the key properties of ethyl 2-[1-(2,3,4-trichlorophenyl)ethylamino]propanoate?
ethyl 2-[1-(2,3,4-trichlorophenyl)ethylamino]propanoate has a molecular weight of 324.64 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(2,3,4-trichlorophenyl)ethylamino]propanoate is sourced from PubChem (CID 61498523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).