2-bromo-6-[3-(2-methoxyethoxy)propylamino]benzoic acid

C13H18BrNO4 — CID 114098773

IUPAC2-bromo-6-[3-(2-methoxyethoxy)propylamino]benzoic acid
SMILESCOCCOCCCNc1cccc(Br)c1C(=O)O
InChIInChI=1S/C13H18BrNO4/c1-18-8-9-19-7-3-6-15-11-5-2-4-10(14)12(11)13(16)17/h2,4-5,15H,3,6-9H2,1H3,(H,16,17)
InChIKeyRSJSLCYUDZJHOK-UHFFFAOYSA-N
MW332.19 g/mol
LogP2.61
Rot. Bonds9

About 2-bromo-6-[3-(2-methoxyethoxy)propylamino]benzoic acid

2-bromo-6-[3-(2-methoxyethoxy)propylamino]benzoic acid (PubChem CID 114098773) has the molecular formula C13H18BrNO4 and a molecular weight of 332.19 g/mol. Its IUPAC name is 2-bromo-6-[3-(2-methoxyethoxy)propylamino]benzoic acid.

Molecular Properties

Compound Name2-bromo-6-[3-(2-methoxyethoxy)propylamino]benzoic acid
PubChem CID114098773
Molecular FormulaC13H18BrNO4
Molecular Weight332.19 g/mol
Exact Mass331.04
IUPAC Name2-bromo-6-[3-(2-methoxyethoxy)propylamino]benzoic acid
SMILESCOCCOCCCNc1cccc(Br)c1C(=O)O
InChIInChI=1S/C13H18BrNO4/c1-18-8-9-19-7-3-6-15-11-5-2-4-10(14)12(11)13(16)17/h2,4-5,15H,3,6-9H2,1H3,(H,16,17)
InChIKeyRSJSLCYUDZJHOK-UHFFFAOYSA-N
XLogP2.61
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.19
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-bromo-6-[3-(2-methoxyethoxy)propylamino]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-bromo-6-(pentylamino)benzoic acid
CID 114887851
2-bromo-6-(2-but-3-enoxyethylamino)benzoic acid
CID 114185326
2-bromo-6-(7-methyloctylamino)benzoic acid
CID 107818190
2-bromo-6-(6-methylsulfanylhexylamino)benzoic acid
CID 114126407
2-bromo-6-(2-methylsulfanylethylamino)benzoic acid
CID 114888252
2-bromo-6-[(2-methoxy-2-methylpropyl)amino]benzoic acid
CID 114888421
2-bromo-6-(2-ethylsulfonylethylamino)benzoic acid
CID 114112444
2-bromo-6-(3-hydroxypentylamino)benzoic acid
CID 114888461
2-bromo-6-[2-(methylsulfamoyl)ethylamino]benzoic acid
CID 106342787
4-bromo-2,3-dichloro-N-[3-(2-methoxyethoxy)propyl]aniline
CID 107789122
2-bromo-6-[2-(1-methylpiperidin-4-yl)ethylamino]benzoic acid
CID 114888492
3-bromo-2-(methoxymethyl)-N-(3-methoxypropyl)aniline
CID 61166782

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[3-(2-methoxyethoxy)propylamino]benzoic acid?
The IUPAC name of 2-bromo-6-[3-(2-methoxyethoxy)propylamino]benzoic acid (CID 114098773) is 2-bromo-6-[3-(2-methoxyethoxy)propylamino]benzoic acid.
What is the SMILES notation for 2-bromo-6-[3-(2-methoxyethoxy)propylamino]benzoic acid?
The canonical SMILES for 2-bromo-6-[3-(2-methoxyethoxy)propylamino]benzoic acid is COCCOCCCNc1cccc(Br)c1C(=O)O.
What is the InChIKey of 2-bromo-6-[3-(2-methoxyethoxy)propylamino]benzoic acid?
The InChIKey is RSJSLCYUDZJHOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO4/c1-18-8-9-19-7-3-6-15-11-5-2-4-10(14)12(11)13(16)17/h2,4-5,15H,3,6-9H2,1H3,(H,16,17).
What are the key properties of 2-bromo-6-[3-(2-methoxyethoxy)propylamino]benzoic acid?
2-bromo-6-[3-(2-methoxyethoxy)propylamino]benzoic acid has a molecular weight of 332.19 g/mol, XLogP of 2.61, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[3-(2-methoxyethoxy)propylamino]benzoic acid is sourced from PubChem (CID 114098773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).