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

C12H14Cl3NO2 — CID 60781951

IUPACmethyl 2-[1-(2,3,4-trichlorophenyl)ethylamino]propanoate
SMILESCOC(=O)C(C)NC(C)c1ccc(Cl)c(Cl)c1Cl
InChIInChI=1S/C12H14Cl3NO2/c1-6(16-7(2)12(17)18-3)8-4-5-9(13)11(15)10(8)14/h4-7,16H,1-3H3
InChIKeyKCQPAJPODRYKKC-UHFFFAOYSA-N
MW310.61 g/mol
LogP3.86
Rot. Bonds4

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

methyl 2-[1-(2,3,4-trichlorophenyl)ethylamino]propanoate (PubChem CID 60781951) has the molecular formula C12H14Cl3NO2 and a molecular weight of 310.61 g/mol. Its IUPAC name is methyl 2-[1-(2,3,4-trichlorophenyl)ethylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-[1-(2,3,4-trichlorophenyl)ethylamino]propanoate
PubChem CID60781951
Molecular FormulaC12H14Cl3NO2
Molecular Weight310.61 g/mol
Exact Mass309.01
IUPAC Namemethyl 2-[1-(2,3,4-trichlorophenyl)ethylamino]propanoate
SMILESCOC(=O)C(C)NC(C)c1ccc(Cl)c(Cl)c1Cl
InChIInChI=1S/C12H14Cl3NO2/c1-6(16-7(2)12(17)18-3)8-4-5-9(13)11(15)10(8)14/h4-7,16H,1-3H3
InChIKeyKCQPAJPODRYKKC-UHFFFAOYSA-N
XLogP3.86
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.61
LogP ≤ 53.86
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

ethyl 2-[1-(2,3,4-trichlorophenyl)ethylamino]propanoate
CID 61498523
methyl 2-[1-(2-chloro-4-fluorophenyl)ethylamino]propanoate
CID 60781995
methyl (2S)-2-[1-(4-chloro-3-fluorophenyl)ethylamino]propanoate
CID 83069851
methyl 2-[[(1R)-1-(2-fluorophenyl)ethyl]amino]propanoate
CID 81380721
methyl (2S)-2-[1-(2-fluorophenyl)ethylamino]propanoate
CID 43225088
1-(2,3,4-trichlorophenyl)ethylhydrazine
CID 53402187
methyl (2S)-2-[1-(4-bromo-2-fluorophenyl)ethylamino]propanoate
CID 82963202
methyl 2-[[(1R)-1-(2-methoxyphenyl)ethyl]amino]propanoate
CID 81396743
methyl 2-[1-(2-hydroxy-4-methylphenyl)ethylamino]propanoate
CID 60780541
N-[1-(2,3,4-trichlorophenyl)ethyl]pentan-3-amine
CID 43756565
2-[1-(2,3-dichlorophenyl)ethylamino]propanoic acid
CID 103914711
methyl 2-[1-(2,4-dichlorophenyl)propylamino]propanoate
CID 60780834

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(2,3,4-trichlorophenyl)ethylamino]propanoate?
The IUPAC name of methyl 2-[1-(2,3,4-trichlorophenyl)ethylamino]propanoate (CID 60781951) is methyl 2-[1-(2,3,4-trichlorophenyl)ethylamino]propanoate.
What is the SMILES notation for methyl 2-[1-(2,3,4-trichlorophenyl)ethylamino]propanoate?
The canonical SMILES for methyl 2-[1-(2,3,4-trichlorophenyl)ethylamino]propanoate is COC(=O)C(C)NC(C)c1ccc(Cl)c(Cl)c1Cl.
What is the InChIKey of methyl 2-[1-(2,3,4-trichlorophenyl)ethylamino]propanoate?
The InChIKey is KCQPAJPODRYKKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl3NO2/c1-6(16-7(2)12(17)18-3)8-4-5-9(13)11(15)10(8)14/h4-7,16H,1-3H3.
What are the key properties of methyl 2-[1-(2,3,4-trichlorophenyl)ethylamino]propanoate?
methyl 2-[1-(2,3,4-trichlorophenyl)ethylamino]propanoate has a molecular weight of 310.61 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(2,3,4-trichlorophenyl)ethylamino]propanoate is sourced from PubChem (CID 60781951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).