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

C12H14BrCl2NO2 — CID 103233959

IUPACmethyl 2-bromo-3-[1-(2,4-dichlorophenyl)ethylamino]propanoate
SMILESCOC(=O)C(Br)CNC(C)c1ccc(Cl)cc1Cl
InChIInChI=1S/C12H14BrCl2NO2/c1-7(16-6-10(13)12(17)18-2)9-4-3-8(14)5-11(9)15/h3-5,7,10,16H,6H2,1-2H3
InChIKeyVZZCQJBAKWLDGM-UHFFFAOYSA-N
MW355.06 g/mol
LogP3.58
Rot. Bonds5

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

methyl 2-bromo-3-[1-(2,4-dichlorophenyl)ethylamino]propanoate (PubChem CID 103233959) has the molecular formula C12H14BrCl2NO2 and a molecular weight of 355.06 g/mol. Its IUPAC name is methyl 2-bromo-3-[1-(2,4-dichlorophenyl)ethylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-[1-(2,4-dichlorophenyl)ethylamino]propanoate
PubChem CID103233959
Molecular FormulaC12H14BrCl2NO2
Molecular Weight355.06 g/mol
Exact Mass352.96
IUPAC Namemethyl 2-bromo-3-[1-(2,4-dichlorophenyl)ethylamino]propanoate
SMILESCOC(=O)C(Br)CNC(C)c1ccc(Cl)cc1Cl
InChIInChI=1S/C12H14BrCl2NO2/c1-7(16-6-10(13)12(17)18-2)9-4-3-8(14)5-11(9)15/h3-5,7,10,16H,6H2,1-2H3
InChIKeyVZZCQJBAKWLDGM-UHFFFAOYSA-N
XLogP3.58
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.06
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]propan-2-ol
CID 93082094
2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]acetamide
CID 26602537
N-[1-(2,4-dichlorophenyl)ethyl]-3-methyl-2-propan-2-ylbutan-1-amine
CID 102904235
methyl 2-bromo-3-(2,5-dichloroanilino)propanoate
CID 103231418
ethyl 3-[1-(2,4-dichlorophenyl)ethylamino]propanoate
CID 43242641
methyl 2-bromo-3-[(2,5-dichlorophenyl)methylamino]propanoate
CID 103492200
3-[1-(2,4-dichlorophenyl)ethylamino]-N'-hydroxy-2-methylpropanimidamide
CID 77025241
N-[1-(2,4-dichlorophenyl)ethyl]-2-methylsulfanylpropan-1-amine
CID 115760939
1-[1-(2,4-dichlorophenyl)ethylamino]-3-ethylpentan-2-ol
CID 106284484
N-[1-(2,4-dichlorophenyl)ethyl]-2-methylpentan-1-amine
CID 43095140
3-[1-(2,4-dichlorophenyl)ethylamino]-N-methylpropanamide
CID 55025461
methyl 2-(2,4-dichlorophenyl)pent-4-enoate
CID 21499630

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-[1-(2,4-dichlorophenyl)ethylamino]propanoate?
The IUPAC name of methyl 2-bromo-3-[1-(2,4-dichlorophenyl)ethylamino]propanoate (CID 103233959) is methyl 2-bromo-3-[1-(2,4-dichlorophenyl)ethylamino]propanoate.
What is the SMILES notation for methyl 2-bromo-3-[1-(2,4-dichlorophenyl)ethylamino]propanoate?
The canonical SMILES for methyl 2-bromo-3-[1-(2,4-dichlorophenyl)ethylamino]propanoate is COC(=O)C(Br)CNC(C)c1ccc(Cl)cc1Cl.
What is the InChIKey of methyl 2-bromo-3-[1-(2,4-dichlorophenyl)ethylamino]propanoate?
The InChIKey is VZZCQJBAKWLDGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrCl2NO2/c1-7(16-6-10(13)12(17)18-2)9-4-3-8(14)5-11(9)15/h3-5,7,10,16H,6H2,1-2H3.
What are the key properties of methyl 2-bromo-3-[1-(2,4-dichlorophenyl)ethylamino]propanoate?
methyl 2-bromo-3-[1-(2,4-dichlorophenyl)ethylamino]propanoate has a molecular weight of 355.06 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-[1-(2,4-dichlorophenyl)ethylamino]propanoate is sourced from PubChem (CID 103233959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).