2-amino-5-[2-[cyclopropyl(methyl)amino]ethoxy]-4-fluorobenzoic acid

C13H17FN2O3 — CID 102740359

IUPAC2-amino-5-[2-[cyclopropyl(methyl)amino]ethoxy]-4-fluorobenzoic acid
SMILESCN(CCOc1cc(C(=O)O)c(N)cc1F)C1CC1
InChIInChI=1S/C13H17FN2O3/c1-16(8-2-3-8)4-5-19-12-6-9(13(17)18)11(15)7-10(12)14/h6-8H,2-5,15H2,1H3,(H,17,18)
InChIKeyGWEGASTYWJVJMU-UHFFFAOYSA-N
MW268.29 g/mol
LogP1.58
Rot. Bonds6

About 2-amino-5-[2-[cyclopropyl(methyl)amino]ethoxy]-4-fluorobenzoic acid

2-amino-5-[2-[cyclopropyl(methyl)amino]ethoxy]-4-fluorobenzoic acid (PubChem CID 102740359) has the molecular formula C13H17FN2O3 and a molecular weight of 268.29 g/mol. Its IUPAC name is 2-amino-5-[2-[cyclopropyl(methyl)amino]ethoxy]-4-fluorobenzoic acid.

Molecular Properties

Compound Name2-amino-5-[2-[cyclopropyl(methyl)amino]ethoxy]-4-fluorobenzoic acid
PubChem CID102740359
Molecular FormulaC13H17FN2O3
Molecular Weight268.29 g/mol
Exact Mass268.12
IUPAC Name2-amino-5-[2-[cyclopropyl(methyl)amino]ethoxy]-4-fluorobenzoic acid
SMILESCN(CCOc1cc(C(=O)O)c(N)cc1F)C1CC1
InChIInChI=1S/C13H17FN2O3/c1-16(8-2-3-8)4-5-19-12-6-9(13(17)18)11(15)7-10(12)14/h6-8H,2-5,15H2,1H3,(H,17,18)
InChIKeyGWEGASTYWJVJMU-UHFFFAOYSA-N
XLogP1.58
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[cyclopropyl(methyl)amino]ethoxy]-4-ethoxy-5-fluoroaniline
CID 102739879
4-[2-[cyclopropyl(methyl)amino]ethoxy]-3-fluorobenzoic acid
CID 102741131
4-chloro-2-[2-[cyclopropyl(methyl)amino]ethoxy]benzoic acid
CID 102741133
2-amino-5-[2-[cyclopropyl(methyl)amino]ethylamino]-4-fluorobenzoic acid
CID 62978741
2-[2-[cyclopropyl(methyl)amino]ethoxy]-5-fluoroaniline
CID 102739824
2-amino-4-fluoro-5-[3-(2-methoxyethoxy)propoxy]benzoic acid
CID 103403914
4-[2-[cyclopropyl(methyl)amino]ethoxy]-3-fluorobenzenecarboximidamide
CID 102740175
2-bromo-6-[2-[cyclopropyl(methyl)amino]ethoxy]benzoic acid
CID 102741107
ethyl 3-amino-2-[2-[cyclopropyl(methyl)amino]ethoxy]benzoate
CID 102740371
ethyl 2-amino-5-[2-[cyclopropyl(methyl)amino]ethylamino]-4-fluorobenzoate
CID 62978910
N-[2-[2-(aminomethyl)-4-fluorophenoxy]ethyl]-N-methylcyclopropanamine
CID 102739688
N-[2-(3,6-dichloropyridazin-4-yl)oxyethyl]-N-methylcyclopropanamine
CID 102740004

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[2-[cyclopropyl(methyl)amino]ethoxy]-4-fluorobenzoic acid?
The IUPAC name of 2-amino-5-[2-[cyclopropyl(methyl)amino]ethoxy]-4-fluorobenzoic acid (CID 102740359) is 2-amino-5-[2-[cyclopropyl(methyl)amino]ethoxy]-4-fluorobenzoic acid.
What is the SMILES notation for 2-amino-5-[2-[cyclopropyl(methyl)amino]ethoxy]-4-fluorobenzoic acid?
The canonical SMILES for 2-amino-5-[2-[cyclopropyl(methyl)amino]ethoxy]-4-fluorobenzoic acid is CN(CCOc1cc(C(=O)O)c(N)cc1F)C1CC1.
What is the InChIKey of 2-amino-5-[2-[cyclopropyl(methyl)amino]ethoxy]-4-fluorobenzoic acid?
The InChIKey is GWEGASTYWJVJMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O3/c1-16(8-2-3-8)4-5-19-12-6-9(13(17)18)11(15)7-10(12)14/h6-8H,2-5,15H2,1H3,(H,17,18).
What are the key properties of 2-amino-5-[2-[cyclopropyl(methyl)amino]ethoxy]-4-fluorobenzoic acid?
2-amino-5-[2-[cyclopropyl(methyl)amino]ethoxy]-4-fluorobenzoic acid has a molecular weight of 268.29 g/mol, XLogP of 1.58, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[2-[cyclopropyl(methyl)amino]ethoxy]-4-fluorobenzoic acid is sourced from PubChem (CID 102740359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).