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

C11H13Br2NO3 — CID 43774814

IUPAC3-[(3,5-dibromo-4-methoxyphenyl)methylamino]propanoic acid
SMILESCOc1c(Br)cc(CNCCC(=O)O)cc1Br
InChIInChI=1S/C11H13Br2NO3/c1-17-11-8(12)4-7(5-9(11)13)6-14-3-2-10(15)16/h4-5,14H,2-3,6H2,1H3,(H,15,16)
InChIKeyRGICJQWQBWTWNA-UHFFFAOYSA-N
MW367.04 g/mol
LogP2.78
Rot. Bonds6

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

3-[(3,5-dibromo-4-methoxyphenyl)methylamino]propanoic acid (PubChem CID 43774814) has the molecular formula C11H13Br2NO3 and a molecular weight of 367.04 g/mol. Its IUPAC name is 3-[(3,5-dibromo-4-methoxyphenyl)methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(3,5-dibromo-4-methoxyphenyl)methylamino]propanoic acid
PubChem CID43774814
Molecular FormulaC11H13Br2NO3
Molecular Weight367.04 g/mol
Exact Mass364.93
IUPAC Name3-[(3,5-dibromo-4-methoxyphenyl)methylamino]propanoic acid
SMILESCOc1c(Br)cc(CNCCC(=O)O)cc1Br
InChIInChI=1S/C11H13Br2NO3/c1-17-11-8(12)4-7(5-9(11)13)6-14-3-2-10(15)16/h4-5,14H,2-3,6H2,1H3,(H,15,16)
InChIKeyRGICJQWQBWTWNA-UHFFFAOYSA-N
XLogP2.78
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.04
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(3,5-dibromo-4-methoxyphenyl)methylamino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(3,5-dibromo-4-ethoxyphenyl)methylamino]propanoic acid
CID 43774802
3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]propanoic acid
CID 43139962
3-[(3,5-dibromo-4-methoxyphenyl)methylamino]propan-1-ol
CID 43770585
(E)-N-[(3,5-dibromo-4-methoxyphenyl)methyl]pent-3-en-1-amine
CID 113236618
5-[(4-methoxy-3,5-dimethylphenyl)methylamino]pentanoic acid
CID 115219065
3-[(2-bromo-4,6-dimethoxyphenyl)methylamino]propanoic acid
CID 120913155
4-[[(3,5-dibromo-4-methoxyphenyl)methylamino]methyl]phenol
CID 115603288
2-chloro-N-[(3,5-dibromo-4-methoxyphenyl)methyl]prop-2-en-1-amine
CID 115702633
1-cyclobutyl-N-[(3,5-dibromo-4-methoxyphenyl)methyl]methanamine
CID 43775196
3-[[4-[(2-carboxyethylamino)methyl]phenyl]methylamino]propanoic acid
CID 68738006
3-[(3,5-dibromo-4-ethoxyphenyl)methylamino]-N-propan-2-ylpropanamide
CID 115581412
3-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]propanoic acid
CID 43326860

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dibromo-4-methoxyphenyl)methylamino]propanoic acid?
The IUPAC name of 3-[(3,5-dibromo-4-methoxyphenyl)methylamino]propanoic acid (CID 43774814) is 3-[(3,5-dibromo-4-methoxyphenyl)methylamino]propanoic acid.
What is the SMILES notation for 3-[(3,5-dibromo-4-methoxyphenyl)methylamino]propanoic acid?
The canonical SMILES for 3-[(3,5-dibromo-4-methoxyphenyl)methylamino]propanoic acid is COc1c(Br)cc(CNCCC(=O)O)cc1Br.
What is the InChIKey of 3-[(3,5-dibromo-4-methoxyphenyl)methylamino]propanoic acid?
The InChIKey is RGICJQWQBWTWNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Br2NO3/c1-17-11-8(12)4-7(5-9(11)13)6-14-3-2-10(15)16/h4-5,14H,2-3,6H2,1H3,(H,15,16).
What are the key properties of 3-[(3,5-dibromo-4-methoxyphenyl)methylamino]propanoic acid?
3-[(3,5-dibromo-4-methoxyphenyl)methylamino]propanoic acid has a molecular weight of 367.04 g/mol, XLogP of 2.78, 6 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-methoxyphenyl)methylamino]propanoic acid is sourced from PubChem (CID 43774814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).