3-[(3,5-dibromo-4-ethoxyphenyl)methylamino]propanoic acid

C12H15Br2NO3 — CID 43774802

IUPAC3-[(3,5-dibromo-4-ethoxyphenyl)methylamino]propanoic acid
SMILESCCOc1c(Br)cc(CNCCC(=O)O)cc1Br
InChIInChI=1S/C12H15Br2NO3/c1-2-18-12-9(13)5-8(6-10(12)14)7-15-4-3-11(16)17/h5-6,15H,2-4,7H2,1H3,(H,16,17)
InChIKeyFTMCFXNJKRUFBJ-UHFFFAOYSA-N
MW381.06 g/mol
LogP3.17
Rot. Bonds7

About 3-[(3,5-dibromo-4-ethoxyphenyl)methylamino]propanoic acid

3-[(3,5-dibromo-4-ethoxyphenyl)methylamino]propanoic acid (PubChem CID 43774802) has the molecular formula C12H15Br2NO3 and a molecular weight of 381.06 g/mol. Its IUPAC name is 3-[(3,5-dibromo-4-ethoxyphenyl)methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(3,5-dibromo-4-ethoxyphenyl)methylamino]propanoic acid
PubChem CID43774802
Molecular FormulaC12H15Br2NO3
Molecular Weight381.06 g/mol
Exact Mass378.94
IUPAC Name3-[(3,5-dibromo-4-ethoxyphenyl)methylamino]propanoic acid
SMILESCCOc1c(Br)cc(CNCCC(=O)O)cc1Br
InChIInChI=1S/C12H15Br2NO3/c1-2-18-12-9(13)5-8(6-10(12)14)7-15-4-3-11(16)17/h5-6,15H,2-4,7H2,1H3,(H,16,17)
InChIKeyFTMCFXNJKRUFBJ-UHFFFAOYSA-N
XLogP3.17
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
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

Computed Properties (RDKit)

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

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Related Compounds

3-[(3,5-dibromo-4-methoxyphenyl)methylamino]propanoic acid
CID 43774814
3-[(3,5-dibromo-4-ethoxyphenyl)methylamino]-N-propan-2-ylpropanamide
CID 115581412
3-[(3,5-dibromo-4-ethoxyphenyl)methylamino]propan-1-ol
CID 43220362
3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]propanoic acid
CID 43139962
N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-N',N'-dimethylpropane-1,3-diamine
CID 17159816
N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2-propan-2-yloxyethanamine
CID 104588408
N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-3-(2-methoxyethoxy)propan-1-amine
CID 43225545
3-(3-bromo-4,5-diethoxyphenyl)propanoic acid
CID 20987137
3-butoxy-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]propan-1-amine;hydrochloride
CID 17207938
2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]ethyl carbamate
CID 83210828
N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2-methylpropan-1-amine;hydrochloride
CID 17155625
ethyl 2-[2,6-dibromo-4-(ethylaminomethyl)phenoxy]acetate
CID 107742173

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dibromo-4-ethoxyphenyl)methylamino]propanoic acid?
The IUPAC name of 3-[(3,5-dibromo-4-ethoxyphenyl)methylamino]propanoic acid (CID 43774802) is 3-[(3,5-dibromo-4-ethoxyphenyl)methylamino]propanoic acid.
What is the SMILES notation for 3-[(3,5-dibromo-4-ethoxyphenyl)methylamino]propanoic acid?
The canonical SMILES for 3-[(3,5-dibromo-4-ethoxyphenyl)methylamino]propanoic acid is CCOc1c(Br)cc(CNCCC(=O)O)cc1Br.
What is the InChIKey of 3-[(3,5-dibromo-4-ethoxyphenyl)methylamino]propanoic acid?
The InChIKey is FTMCFXNJKRUFBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Br2NO3/c1-2-18-12-9(13)5-8(6-10(12)14)7-15-4-3-11(16)17/h5-6,15H,2-4,7H2,1H3,(H,16,17).
What are the key properties of 3-[(3,5-dibromo-4-ethoxyphenyl)methylamino]propanoic acid?
3-[(3,5-dibromo-4-ethoxyphenyl)methylamino]propanoic acid has a molecular weight of 381.06 g/mol, XLogP of 3.17, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dibromo-4-ethoxyphenyl)methylamino]propanoic acid is sourced from PubChem (CID 43774802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).