methyl 2-bromo-3-[(2,5-dichlorophenyl)methylamino]propanoate

C11H12BrCl2NO2 — CID 103492200

IUPACmethyl 2-bromo-3-[(2,5-dichlorophenyl)methylamino]propanoate
SMILESCOC(=O)C(Br)CNCc1cc(Cl)ccc1Cl
InChIInChI=1S/C11H12BrCl2NO2/c1-17-11(16)9(12)6-15-5-7-4-8(13)2-3-10(7)14/h2-4,9,15H,5-6H2,1H3
InChIKeyCLIJOGPYXVOELJ-UHFFFAOYSA-N
MW341.03 g/mol
LogP3.02
Rot. Bonds5

About methyl 2-bromo-3-[(2,5-dichlorophenyl)methylamino]propanoate

methyl 2-bromo-3-[(2,5-dichlorophenyl)methylamino]propanoate (PubChem CID 103492200) has the molecular formula C11H12BrCl2NO2 and a molecular weight of 341.03 g/mol. Its IUPAC name is methyl 2-bromo-3-[(2,5-dichlorophenyl)methylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-[(2,5-dichlorophenyl)methylamino]propanoate
PubChem CID103492200
Molecular FormulaC11H12BrCl2NO2
Molecular Weight341.03 g/mol
Exact Mass338.94
IUPAC Namemethyl 2-bromo-3-[(2,5-dichlorophenyl)methylamino]propanoate
SMILESCOC(=O)C(Br)CNCc1cc(Cl)ccc1Cl
InChIInChI=1S/C11H12BrCl2NO2/c1-17-11(16)9(12)6-15-5-7-4-8(13)2-3-10(7)14/h2-4,9,15H,5-6H2,1H3
InChIKeyCLIJOGPYXVOELJ-UHFFFAOYSA-N
XLogP3.02
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.03
LogP ≤ 53.02
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

methyl 2-bromo-3-(2,5-dichloroanilino)propanoate
CID 103231418
ethyl 2-[(2,5-dichlorophenyl)methylamino]acetate
CID 65315908
methyl 2-bromo-3-[1-(2,4-dichlorophenyl)ethylamino]propanoate
CID 103233959
methyl 2-[(2,5-dichlorophenyl)methylamino]-4-methylpentanoate
CID 65315876
methyl 2-chloro-3-[(2-chlorophenyl)methylamino]propanoate
CID 103491926
methyl 2-bromo-3-(3,4-dichloroanilino)propanoate
CID 103233555
methyl 2-amino-2-(2,5-dichlorophenyl)acetate;hydrochloride
CID 162344729
4-chloro-N-[(2,5-dichlorophenyl)methyl]-2-methylbutan-1-amine
CID 66092712
methyl 2-bromo-3-[(3,4-dichlorobenzoyl)amino]propanoate
CID 103492691
2-amino-3-[(5-chloro-2-methoxyphenyl)methylamino]propanoic acid
CID 115240654
methyl (2R)-3-[(2-chlorophenyl)methylamino]-2-methylpropanoate
CID 93035184
methyl 3-[(2-chlorophenyl)methylamino]-2-methylpropanoate
CID 43398429

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-[(2,5-dichlorophenyl)methylamino]propanoate?
The IUPAC name of methyl 2-bromo-3-[(2,5-dichlorophenyl)methylamino]propanoate (CID 103492200) is methyl 2-bromo-3-[(2,5-dichlorophenyl)methylamino]propanoate.
What is the SMILES notation for methyl 2-bromo-3-[(2,5-dichlorophenyl)methylamino]propanoate?
The canonical SMILES for methyl 2-bromo-3-[(2,5-dichlorophenyl)methylamino]propanoate is COC(=O)C(Br)CNCc1cc(Cl)ccc1Cl.
What is the InChIKey of methyl 2-bromo-3-[(2,5-dichlorophenyl)methylamino]propanoate?
The InChIKey is CLIJOGPYXVOELJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrCl2NO2/c1-17-11(16)9(12)6-15-5-7-4-8(13)2-3-10(7)14/h2-4,9,15H,5-6H2,1H3.
What are the key properties of methyl 2-bromo-3-[(2,5-dichlorophenyl)methylamino]propanoate?
methyl 2-bromo-3-[(2,5-dichlorophenyl)methylamino]propanoate has a molecular weight of 341.03 g/mol, XLogP of 3.02, 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-[(2,5-dichlorophenyl)methylamino]propanoate is sourced from PubChem (CID 103492200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).