2-amino-4-bromo-5-[2-(2-methoxyethoxy)ethylamino]benzoic acid

C12H17BrN2O4 — CID 114278303

IUPAC2-amino-4-bromo-5-[2-(2-methoxyethoxy)ethylamino]benzoic acid
SMILESCOCCOCCNc1cc(C(=O)O)c(N)cc1Br
InChIInChI=1S/C12H17BrN2O4/c1-18-4-5-19-3-2-15-11-6-8(12(16)17)10(14)7-9(11)13/h6-7,15H,2-5,14H2,1H3,(H,16,17)
InChIKeyVIQQVMUOTUQUPB-UHFFFAOYSA-N
MW333.18 g/mol
LogP1.80
Rot. Bonds8

About 2-amino-4-bromo-5-[2-(2-methoxyethoxy)ethylamino]benzoic acid

2-amino-4-bromo-5-[2-(2-methoxyethoxy)ethylamino]benzoic acid (PubChem CID 114278303) has the molecular formula C12H17BrN2O4 and a molecular weight of 333.18 g/mol. Its IUPAC name is 2-amino-4-bromo-5-[2-(2-methoxyethoxy)ethylamino]benzoic acid.

Molecular Properties

Compound Name2-amino-4-bromo-5-[2-(2-methoxyethoxy)ethylamino]benzoic acid
PubChem CID114278303
Molecular FormulaC12H17BrN2O4
Molecular Weight333.18 g/mol
Exact Mass332.04
IUPAC Name2-amino-4-bromo-5-[2-(2-methoxyethoxy)ethylamino]benzoic acid
SMILESCOCCOCCNc1cc(C(=O)O)c(N)cc1Br
InChIInChI=1S/C12H17BrN2O4/c1-18-4-5-19-3-2-15-11-6-8(12(16)17)10(14)7-9(11)13/h6-7,15H,2-5,14H2,1H3,(H,16,17)
InChIKeyVIQQVMUOTUQUPB-UHFFFAOYSA-N
XLogP1.80
TPSA93.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.18
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-amino-4-bromo-5-[2-(2-methoxyethoxy)ethylamino]benzoic 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

2-[2-(2-methoxyethoxy)ethylamino]benzoic acid
CID 62230020
5-amino-2-(2-methoxyethylamino)benzoic acid
CID 60988686
4-[2-(2-methoxyethoxy)ethylamino]pyridine-3-carboxylic acid
CID 81243550
4-amino-3-[2-(2-methoxyethoxy)ethylamino]-N-methylbenzenesulfonamide
CID 82899707
2-amino-4-bromo-5-(2-butoxyethoxy)benzoic acid
CID 114278437
2-bromo-6-[3-(2-methoxyethoxy)propylamino]benzoic acid
CID 114098773
2-amino-4-fluoro-5-[3-(2-methoxyethoxy)propoxy]benzoic acid
CID 103403914
2-amino-4-(2-ethoxyethylamino)benzoic acid
CID 104500034
2-amino-N-[2-(2-methoxyethoxy)ethyl]-5-methylbenzamide
CID 62511103
bis[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 2,5-dibromobenzene-1,4-dicarboxylate
CID 58473536
2-[2-(2-methoxyethoxy)ethylamino]-6-methylpyridine-3-carboxylic acid
CID 55107366
5-bromo-2-(4-methoxybutylamino)benzoic acid
CID 114895530

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-bromo-5-[2-(2-methoxyethoxy)ethylamino]benzoic acid?
The IUPAC name of 2-amino-4-bromo-5-[2-(2-methoxyethoxy)ethylamino]benzoic acid (CID 114278303) is 2-amino-4-bromo-5-[2-(2-methoxyethoxy)ethylamino]benzoic acid.
What is the SMILES notation for 2-amino-4-bromo-5-[2-(2-methoxyethoxy)ethylamino]benzoic acid?
The canonical SMILES for 2-amino-4-bromo-5-[2-(2-methoxyethoxy)ethylamino]benzoic acid is COCCOCCNc1cc(C(=O)O)c(N)cc1Br.
What is the InChIKey of 2-amino-4-bromo-5-[2-(2-methoxyethoxy)ethylamino]benzoic acid?
The InChIKey is VIQQVMUOTUQUPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O4/c1-18-4-5-19-3-2-15-11-6-8(12(16)17)10(14)7-9(11)13/h6-7,15H,2-5,14H2,1H3,(H,16,17).
What are the key properties of 2-amino-4-bromo-5-[2-(2-methoxyethoxy)ethylamino]benzoic acid?
2-amino-4-bromo-5-[2-(2-methoxyethoxy)ethylamino]benzoic acid has a molecular weight of 333.18 g/mol, XLogP of 1.80, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-bromo-5-[2-(2-methoxyethoxy)ethylamino]benzoic acid is sourced from PubChem (CID 114278303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).