3-[N-(2-aminoethyl)-2-fluoroanilino]propanoic acid

C11H15FN2O2 — CID 117013428

IUPAC3-[N-(2-aminoethyl)-2-fluoroanilino]propanoic acid
SMILESNCCN(CCC(=O)O)c1ccccc1F
InChIInChI=1S/C11H15FN2O2/c12-9-3-1-2-4-10(9)14(8-6-13)7-5-11(15)16/h1-4H,5-8,13H2,(H,15,16)
InChIKeyXTTBGBHASPYFBI-UHFFFAOYSA-N
MW226.25 g/mol
LogP1.07
Rot. Bonds6

About 3-[N-(2-aminoethyl)-2-fluoroanilino]propanoic acid

3-[N-(2-aminoethyl)-2-fluoroanilino]propanoic acid (PubChem CID 117013428) has the molecular formula C11H15FN2O2 and a molecular weight of 226.25 g/mol. Its IUPAC name is 3-[N-(2-aminoethyl)-2-fluoroanilino]propanoic acid.

Molecular Properties

Compound Name3-[N-(2-aminoethyl)-2-fluoroanilino]propanoic acid
PubChem CID117013428
Molecular FormulaC11H15FN2O2
Molecular Weight226.25 g/mol
Exact Mass226.11
IUPAC Name3-[N-(2-aminoethyl)-2-fluoroanilino]propanoic acid
SMILESNCCN(CCC(=O)O)c1ccccc1F
InChIInChI=1S/C11H15FN2O2/c12-9-3-1-2-4-10(9)14(8-6-13)7-5-11(15)16/h1-4H,5-8,13H2,(H,15,16)
InChIKeyXTTBGBHASPYFBI-UHFFFAOYSA-N
XLogP1.07
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.25
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(N-butyl-2-fluoroanilino)propanoic acid
CID 82317948
3-(2-fluoro-N-prop-2-enylanilino)propanoic acid
CID 82317541
3-[N-(3-aminopropyl)-2-fluoroanilino]-N-ethylpropanamide
CID 62326935
3-(N-ethyl-2-fluoroanilino)propanehydrazide
CID 63583064
2-[2-fluoro-N-(2-hydroxyethyl)anilino]ethanol
CID 94254513
4-[N-(2-aminoethyl)anilino]butanoic acid
CID 63654603
3-[N-(3-aminopropyl)anilino]propanoic acid
CID 63654243
3-[N-(carboxymethyl)-2,6-difluoroanilino]propanoic acid
CID 82317064
3-(2-amino-N-propylanilino)propanoic acid
CID 63118513
3-[N-(cyclopropanecarbonyl)-2-fluoroanilino]propanoic acid
CID 28764280
N'-(2-fluorophenyl)-N'-[(4-fluorophenyl)methyl]ethane-1,2-diamine
CID 28771458
3-[N-(2-aminoethyl)-2-bromo-4-methylanilino]propanoic acid
CID 117013459

Frequently Asked Questions

What is the IUPAC name of 3-[N-(2-aminoethyl)-2-fluoroanilino]propanoic acid?
The IUPAC name of 3-[N-(2-aminoethyl)-2-fluoroanilino]propanoic acid (CID 117013428) is 3-[N-(2-aminoethyl)-2-fluoroanilino]propanoic acid.
What is the SMILES notation for 3-[N-(2-aminoethyl)-2-fluoroanilino]propanoic acid?
The canonical SMILES for 3-[N-(2-aminoethyl)-2-fluoroanilino]propanoic acid is NCCN(CCC(=O)O)c1ccccc1F.
What is the InChIKey of 3-[N-(2-aminoethyl)-2-fluoroanilino]propanoic acid?
The InChIKey is XTTBGBHASPYFBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FN2O2/c12-9-3-1-2-4-10(9)14(8-6-13)7-5-11(15)16/h1-4H,5-8,13H2,(H,15,16).
What are the key properties of 3-[N-(2-aminoethyl)-2-fluoroanilino]propanoic acid?
3-[N-(2-aminoethyl)-2-fluoroanilino]propanoic acid has a molecular weight of 226.25 g/mol, XLogP of 1.07, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-(2-aminoethyl)-2-fluoroanilino]propanoic acid is sourced from PubChem (CID 117013428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).