5-amino-4-[ethyl(3-hydroxypropyl)amino]-2-fluorobenzoic acid

C12H17FN2O3 — CID 113468587

IUPAC5-amino-4-[ethyl(3-hydroxypropyl)amino]-2-fluorobenzoic acid
SMILESCCN(CCCO)c1cc(F)c(C(=O)O)cc1N
InChIInChI=1S/C12H17FN2O3/c1-2-15(4-3-5-16)11-7-9(13)8(12(17)18)6-10(11)14/h6-7,16H,2-5,14H2,1H3,(H,17,18)
InChIKeyBOPLLVSLGLNNAI-UHFFFAOYSA-N
MW256.28 g/mol
LogP1.31
Rot. Bonds6

About 5-amino-4-[ethyl(3-hydroxypropyl)amino]-2-fluorobenzoic acid

5-amino-4-[ethyl(3-hydroxypropyl)amino]-2-fluorobenzoic acid (PubChem CID 113468587) has the molecular formula C12H17FN2O3 and a molecular weight of 256.28 g/mol. Its IUPAC name is 5-amino-4-[ethyl(3-hydroxypropyl)amino]-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-amino-4-[ethyl(3-hydroxypropyl)amino]-2-fluorobenzoic acid
PubChem CID113468587
Molecular FormulaC12H17FN2O3
Molecular Weight256.28 g/mol
Exact Mass256.12
IUPAC Name5-amino-4-[ethyl(3-hydroxypropyl)amino]-2-fluorobenzoic acid
SMILESCCN(CCCO)c1cc(F)c(C(=O)O)cc1N
InChIInChI=1S/C12H17FN2O3/c1-2-15(4-3-5-16)11-7-9(13)8(12(17)18)6-10(11)14/h6-7,16H,2-5,14H2,1H3,(H,17,18)
InChIKeyBOPLLVSLGLNNAI-UHFFFAOYSA-N
XLogP1.31
TPSA86.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-amino-4-[ethyl(3-hydroxypropyl)amino]benzoate
CID 113468914
5-amino-2-[ethyl(2-hydroxyethyl)amino]benzoic acid
CID 60989168
3-amino-4-[ethyl(3-fluoropropyl)amino]benzoic acid
CID 81105948
4-bromo-1-N-[3-(diethylamino)propyl]-1-N-ethyl-5-fluorobenzene-1,2-diamine
CID 102991268
3-(4-amino-N,3-diethylanilino)propan-1-ol
CID 18004349
5-amino-2,4-difluoro-N-(5-hydroxypentyl)-N-methylbenzamide
CID 107197364
ethyl 2-amino-5-[butyl(ethyl)amino]-4-fluorobenzoate
CID 63425785
2-amino-4-[3-(dimethylamino)propyl-ethylamino]benzoic acid
CID 102995966
3-[4-[(1R)-1-aminoethyl]-N-ethyl-2-fluoroanilino]propan-1-ol
CID 104861804
4-[butyl(ethyl)amino]-2,3-difluorobenzoic acid
CID 107935574
ethyl 2-amino-5-[ethyl(3-hydroxypropyl)amino]pyridine-4-carboxylate
CID 114195355
4-(dibutylamino)-2-fluorobenzoic acid
CID 113319789

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-[ethyl(3-hydroxypropyl)amino]-2-fluorobenzoic acid?
The IUPAC name of 5-amino-4-[ethyl(3-hydroxypropyl)amino]-2-fluorobenzoic acid (CID 113468587) is 5-amino-4-[ethyl(3-hydroxypropyl)amino]-2-fluorobenzoic acid.
What is the SMILES notation for 5-amino-4-[ethyl(3-hydroxypropyl)amino]-2-fluorobenzoic acid?
The canonical SMILES for 5-amino-4-[ethyl(3-hydroxypropyl)amino]-2-fluorobenzoic acid is CCN(CCCO)c1cc(F)c(C(=O)O)cc1N.
What is the InChIKey of 5-amino-4-[ethyl(3-hydroxypropyl)amino]-2-fluorobenzoic acid?
The InChIKey is BOPLLVSLGLNNAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O3/c1-2-15(4-3-5-16)11-7-9(13)8(12(17)18)6-10(11)14/h6-7,16H,2-5,14H2,1H3,(H,17,18).
What are the key properties of 5-amino-4-[ethyl(3-hydroxypropyl)amino]-2-fluorobenzoic acid?
5-amino-4-[ethyl(3-hydroxypropyl)amino]-2-fluorobenzoic acid has a molecular weight of 256.28 g/mol, XLogP of 1.31, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-[ethyl(3-hydroxypropyl)amino]-2-fluorobenzoic acid is sourced from PubChem (CID 113468587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).