2-bromo-6-[2-[cyclopropyl(methyl)amino]ethoxy]benzoic acid

C13H16BrNO3 — CID 102741107

IUPAC2-bromo-6-[2-[cyclopropyl(methyl)amino]ethoxy]benzoic acid
SMILESCN(CCOc1cccc(Br)c1C(=O)O)C1CC1
InChIInChI=1S/C13H16BrNO3/c1-15(9-5-6-9)7-8-18-11-4-2-3-10(14)12(11)13(16)17/h2-4,9H,5-8H2,1H3,(H,16,17)
InChIKeyMUJBEUYZOVPATF-UHFFFAOYSA-N
MW314.18 g/mol
LogP2.62
Rot. Bonds6

About 2-bromo-6-[2-[cyclopropyl(methyl)amino]ethoxy]benzoic acid

2-bromo-6-[2-[cyclopropyl(methyl)amino]ethoxy]benzoic acid (PubChem CID 102741107) has the molecular formula C13H16BrNO3 and a molecular weight of 314.18 g/mol. Its IUPAC name is 2-bromo-6-[2-[cyclopropyl(methyl)amino]ethoxy]benzoic acid.

Molecular Properties

Compound Name2-bromo-6-[2-[cyclopropyl(methyl)amino]ethoxy]benzoic acid
PubChem CID102741107
Molecular FormulaC13H16BrNO3
Molecular Weight314.18 g/mol
Exact Mass313.03
IUPAC Name2-bromo-6-[2-[cyclopropyl(methyl)amino]ethoxy]benzoic acid
SMILESCN(CCOc1cccc(Br)c1C(=O)O)C1CC1
InChIInChI=1S/C13H16BrNO3/c1-15(9-5-6-9)7-8-18-11-4-2-3-10(14)12(11)13(16)17/h2-4,9H,5-8H2,1H3,(H,16,17)
InChIKeyMUJBEUYZOVPATF-UHFFFAOYSA-N
XLogP2.62
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[cyclopropyl(methyl)amino]ethoxy]-6-ethylsulfanylbenzoic acid
CID 102741142
2-bromo-6-(2-ethoxyethoxy)benzoic acid
CID 114888580
2-[2-[cyclopropyl(methyl)amino]ethoxy]-6-propoxyaniline
CID 102739820
4-[2-[cyclopropyl(methyl)amino]ethoxy]-3-fluorobenzoic acid
CID 102741131
4-chloro-2-[2-[cyclopropyl(methyl)amino]ethoxy]benzoic acid
CID 102741133
2-[3-[methyl-(1-methylpiperidin-4-yl)amino]propoxy]benzoic acid
CID 22683833
2-amino-5-[2-[cyclopropyl(methyl)amino]ethoxy]-4-fluorobenzoic acid
CID 102740359
1-[2-[2-[cycloheptyl(methyl)amino]ethoxy]phenyl]ethanone
CID 43233074
2-[2-[(1,1-dioxothiolan-3-yl)-methylamino]ethoxy]benzoic acid
CID 20993517
3-[2-[cyclohexyl(methyl)amino]ethoxy]benzoic acid
CID 22680674
3-bromo-4-[2-[cyclopropyl(methyl)amino]ethoxy]benzenecarbothioamide
CID 102740111
2-bromo-6-(2-methylpentoxy)benzoic acid
CID 103285847

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[2-[cyclopropyl(methyl)amino]ethoxy]benzoic acid?
The IUPAC name of 2-bromo-6-[2-[cyclopropyl(methyl)amino]ethoxy]benzoic acid (CID 102741107) is 2-bromo-6-[2-[cyclopropyl(methyl)amino]ethoxy]benzoic acid.
What is the SMILES notation for 2-bromo-6-[2-[cyclopropyl(methyl)amino]ethoxy]benzoic acid?
The canonical SMILES for 2-bromo-6-[2-[cyclopropyl(methyl)amino]ethoxy]benzoic acid is CN(CCOc1cccc(Br)c1C(=O)O)C1CC1.
What is the InChIKey of 2-bromo-6-[2-[cyclopropyl(methyl)amino]ethoxy]benzoic acid?
The InChIKey is MUJBEUYZOVPATF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3/c1-15(9-5-6-9)7-8-18-11-4-2-3-10(14)12(11)13(16)17/h2-4,9H,5-8H2,1H3,(H,16,17).
What are the key properties of 2-bromo-6-[2-[cyclopropyl(methyl)amino]ethoxy]benzoic acid?
2-bromo-6-[2-[cyclopropyl(methyl)amino]ethoxy]benzoic acid has a molecular weight of 314.18 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[2-[cyclopropyl(methyl)amino]ethoxy]benzoic acid is sourced from PubChem (CID 102741107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).