2-[(3,5-dibromo-2-ethoxyphenyl)methylamino]propanoic acid

C12H15Br2NO3 — CID 54959237

IUPAC2-[(3,5-dibromo-2-ethoxyphenyl)methylamino]propanoic acid
SMILESCCOc1c(Br)cc(Br)cc1CNC(C)C(=O)O
InChIInChI=1S/C12H15Br2NO3/c1-3-18-11-8(4-9(13)5-10(11)14)6-15-7(2)12(16)17/h4-5,7,15H,3,6H2,1-2H3,(H,16,17)
InChIKeyJJOOKHSEJYIMEF-UHFFFAOYSA-N
MW381.06 g/mol
LogP3.17
Rot. Bonds6

About 2-[(3,5-dibromo-2-ethoxyphenyl)methylamino]propanoic acid

2-[(3,5-dibromo-2-ethoxyphenyl)methylamino]propanoic acid (PubChem CID 54959237) has the molecular formula C12H15Br2NO3 and a molecular weight of 381.06 g/mol. Its IUPAC name is 2-[(3,5-dibromo-2-ethoxyphenyl)methylamino]propanoic acid.

Molecular Properties

Compound Name2-[(3,5-dibromo-2-ethoxyphenyl)methylamino]propanoic acid
PubChem CID54959237
Molecular FormulaC12H15Br2NO3
Molecular Weight381.06 g/mol
Exact Mass378.94
IUPAC Name2-[(3,5-dibromo-2-ethoxyphenyl)methylamino]propanoic acid
SMILESCCOc1c(Br)cc(Br)cc1CNC(C)C(=O)O
InChIInChI=1S/C12H15Br2NO3/c1-3-18-11-8(4-9(13)5-10(11)14)6-15-7(2)12(16)17/h4-5,7,15H,3,6H2,1-2H3,(H,16,17)
InChIKeyJJOOKHSEJYIMEF-UHFFFAOYSA-N
XLogP3.17
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.06
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3,5-dibromo-2-ethoxyphenyl)methylamino]-2-hydroxypropanamide
CID 106171817
(2S)-1-[(3,5-dibromo-2-ethoxyphenyl)methylamino]propan-2-ol
CID 51432536
1-(3,5-dibromo-2-ethoxyphenyl)-N-methylmethanamine
CID 4717481
2-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylamino]propanoic acid
CID 66534018
2-[(3,5-dibromo-2-methoxyphenyl)methylamino]-N,N-diethylpropanamide
CID 43789767
2-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylamino]propanoic acid
CID 66533872
N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-2-methylbutan-1-amine
CID 63476481
3-[(3,5-dibromo-2-ethoxyphenyl)methylamino]pentanenitrile
CID 62648012
N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-1-(5-methylthiophen-2-yl)ethanamine
CID 63454441
2-[(3,5-dibromo-2-methoxyphenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 115615294
N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-1-phenylbutan-1-amine;hydrochloride
CID 17156221
2,6-dibromo-N-[(3,5-dibromo-2-ethoxyphenyl)methyl]aniline
CID 107597573

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dibromo-2-ethoxyphenyl)methylamino]propanoic acid?
The IUPAC name of 2-[(3,5-dibromo-2-ethoxyphenyl)methylamino]propanoic acid (CID 54959237) is 2-[(3,5-dibromo-2-ethoxyphenyl)methylamino]propanoic acid.
What is the SMILES notation for 2-[(3,5-dibromo-2-ethoxyphenyl)methylamino]propanoic acid?
The canonical SMILES for 2-[(3,5-dibromo-2-ethoxyphenyl)methylamino]propanoic acid is CCOc1c(Br)cc(Br)cc1CNC(C)C(=O)O.
What is the InChIKey of 2-[(3,5-dibromo-2-ethoxyphenyl)methylamino]propanoic acid?
The InChIKey is JJOOKHSEJYIMEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Br2NO3/c1-3-18-11-8(4-9(13)5-10(11)14)6-15-7(2)12(16)17/h4-5,7,15H,3,6H2,1-2H3,(H,16,17).
What are the key properties of 2-[(3,5-dibromo-2-ethoxyphenyl)methylamino]propanoic acid?
2-[(3,5-dibromo-2-ethoxyphenyl)methylamino]propanoic acid has a molecular weight of 381.06 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dibromo-2-ethoxyphenyl)methylamino]propanoic acid is sourced from PubChem (CID 54959237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).