ethyl 2-[(3-bromo-4-chlorophenyl)methylamino]propanoate

C12H15BrClNO2 — CID 83230089

IUPACethyl 2-[(3-bromo-4-chlorophenyl)methylamino]propanoate
SMILESCCOC(=O)C(C)NCc1ccc(Cl)c(Br)c1
InChIInChI=1S/C12H15BrClNO2/c1-3-17-12(16)8(2)15-7-9-4-5-11(14)10(13)6-9/h4-6,8,15H,3,7H2,1-2H3
InChIKeyXWXUWCLOMDASLC-UHFFFAOYSA-N
MW320.61 g/mol
LogP3.14
Rot. Bonds5

About ethyl 2-[(3-bromo-4-chlorophenyl)methylamino]propanoate

ethyl 2-[(3-bromo-4-chlorophenyl)methylamino]propanoate (PubChem CID 83230089) has the molecular formula C12H15BrClNO2 and a molecular weight of 320.61 g/mol. Its IUPAC name is ethyl 2-[(3-bromo-4-chlorophenyl)methylamino]propanoate.

Molecular Properties

Compound Nameethyl 2-[(3-bromo-4-chlorophenyl)methylamino]propanoate
PubChem CID83230089
Molecular FormulaC12H15BrClNO2
Molecular Weight320.61 g/mol
Exact Mass319.00
IUPAC Nameethyl 2-[(3-bromo-4-chlorophenyl)methylamino]propanoate
SMILESCCOC(=O)C(C)NCc1ccc(Cl)c(Br)c1
InChIInChI=1S/C12H15BrClNO2/c1-3-17-12(16)8(2)15-7-9-4-5-11(14)10(13)6-9/h4-6,8,15H,3,7H2,1-2H3
InChIKeyXWXUWCLOMDASLC-UHFFFAOYSA-N
XLogP3.14
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.61
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-[(4-propylphenyl)methylamino]propanoate
CID 83307592
ethyl 2-[(4-methylsulfanylphenyl)methylamino]propanoate
CID 54960333
(2R)-2-[(3-bromo-4-chlorophenyl)methylamino]propan-1-ol
CID 114987242
methyl (2S)-2-[(3-bromo-4-fluorophenyl)methylamino]propanoate
CID 43723685
methyl (2S)-2-[(3,5-dibromo-4-ethoxyphenyl)methylamino]propanoate
CID 43786720
ethyl 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)propanoate
CID 61498261
ethyl (2S)-2-(1,3-benzodioxol-5-ylmethylamino)propanoate
CID 94214206
ethyl 2-[(3-propan-2-yloxyphenyl)methylamino]propanoate
CID 61498264
ethyl 2-[(3-carbamoylphenyl)methylamino]propanoate
CID 61498569
ethyl 2-(3-bromo-4-chlorophenyl)-2-(2-methylpropylamino)acetate
CID 83230878
ethyl 2-[(3-cyclopropylphenyl)methylamino]propanoate
CID 79979090
tert-butyl N-[2-[(3-bromo-4-chlorophenyl)methylamino]pentyl]carbamate
CID 107253882

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-bromo-4-chlorophenyl)methylamino]propanoate?
The IUPAC name of ethyl 2-[(3-bromo-4-chlorophenyl)methylamino]propanoate (CID 83230089) is ethyl 2-[(3-bromo-4-chlorophenyl)methylamino]propanoate.
What is the SMILES notation for ethyl 2-[(3-bromo-4-chlorophenyl)methylamino]propanoate?
The canonical SMILES for ethyl 2-[(3-bromo-4-chlorophenyl)methylamino]propanoate is CCOC(=O)C(C)NCc1ccc(Cl)c(Br)c1.
What is the InChIKey of ethyl 2-[(3-bromo-4-chlorophenyl)methylamino]propanoate?
The InChIKey is XWXUWCLOMDASLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrClNO2/c1-3-17-12(16)8(2)15-7-9-4-5-11(14)10(13)6-9/h4-6,8,15H,3,7H2,1-2H3.
What are the key properties of ethyl 2-[(3-bromo-4-chlorophenyl)methylamino]propanoate?
ethyl 2-[(3-bromo-4-chlorophenyl)methylamino]propanoate has a molecular weight of 320.61 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-bromo-4-chlorophenyl)methylamino]propanoate is sourced from PubChem (CID 83230089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).