3-[[3-(diethylamino)propylamino]methyl]-4-fluorobenzoic acid

C15H23FN2O2 — CID 107452413

IUPAC3-[[3-(diethylamino)propylamino]methyl]-4-fluorobenzoic acid
SMILESCCN(CC)CCCNCc1cc(C(=O)O)ccc1F
InChIInChI=1S/C15H23FN2O2/c1-3-18(4-2)9-5-8-17-11-13-10-12(15(19)20)6-7-14(13)16/h6-7,10,17H,3-5,8-9,11H2,1-2H3,(H,19,20)
InChIKeyAHOTZPSCGGSUAA-UHFFFAOYSA-N
MW282.36 g/mol
LogP2.35
Rot. Bonds9

About 3-[[3-(diethylamino)propylamino]methyl]-4-fluorobenzoic acid

3-[[3-(diethylamino)propylamino]methyl]-4-fluorobenzoic acid (PubChem CID 107452413) has the molecular formula C15H23FN2O2 and a molecular weight of 282.36 g/mol. Its IUPAC name is 3-[[3-(diethylamino)propylamino]methyl]-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[[3-(diethylamino)propylamino]methyl]-4-fluorobenzoic acid
PubChem CID107452413
Molecular FormulaC15H23FN2O2
Molecular Weight282.36 g/mol
Exact Mass282.17
IUPAC Name3-[[3-(diethylamino)propylamino]methyl]-4-fluorobenzoic acid
SMILESCCN(CC)CCCNCc1cc(C(=O)O)ccc1F
InChIInChI=1S/C15H23FN2O2/c1-3-18(4-2)9-5-8-17-11-13-10-12(15(19)20)6-7-14(13)16/h6-7,10,17H,3-5,8-9,11H2,1-2H3,(H,19,20)
InChIKeyAHOTZPSCGGSUAA-UHFFFAOYSA-N
XLogP2.35
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-3-[(4-hydroxypentylamino)methyl]benzoic acid
CID 114148481
4-fluoro-3-[(4-methylsulfanylbutylamino)methyl]benzoic acid
CID 107453302
3-[[1-(diethylamino)propan-2-ylamino]methyl]-4-fluorobenzoic acid
CID 107452709
4-fluoro-3-[[2-(2-methylphenyl)ethylamino]methyl]benzoic acid
CID 107453066
4-fluoro-3-[(3-hydroxypropylamino)methyl]benzamide
CID 43499997
3-[(benzylamino)methyl]-4-fluorobenzoic acid
CID 68881519
4-fluoro-3-[(3-methylpentan-3-ylamino)methyl]benzoic acid
CID 106330219
3-[(butan-2-ylamino)methyl]-4-fluorobenzoic acid
CID 107452341
N',N'-diethyl-N-[(4-fluoro-3-methylphenyl)methyl]propane-1,3-diamine
CID 55040345
3-[[(4-ethyl-1,2,4-triazol-3-yl)methylamino]methyl]-4-fluorobenzoic acid
CID 106303533
4-fluoro-3-propylbenzoic acid
CID 11745258
N-[[3-(dimethylamino)-4-fluorophenyl]methyl]-N',N'-diethylpropane-1,3-diamine
CID 84753829

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(diethylamino)propylamino]methyl]-4-fluorobenzoic acid?
The IUPAC name of 3-[[3-(diethylamino)propylamino]methyl]-4-fluorobenzoic acid (CID 107452413) is 3-[[3-(diethylamino)propylamino]methyl]-4-fluorobenzoic acid.
What is the SMILES notation for 3-[[3-(diethylamino)propylamino]methyl]-4-fluorobenzoic acid?
The canonical SMILES for 3-[[3-(diethylamino)propylamino]methyl]-4-fluorobenzoic acid is CCN(CC)CCCNCc1cc(C(=O)O)ccc1F.
What is the InChIKey of 3-[[3-(diethylamino)propylamino]methyl]-4-fluorobenzoic acid?
The InChIKey is AHOTZPSCGGSUAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23FN2O2/c1-3-18(4-2)9-5-8-17-11-13-10-12(15(19)20)6-7-14(13)16/h6-7,10,17H,3-5,8-9,11H2,1-2H3,(H,19,20).
What are the key properties of 3-[[3-(diethylamino)propylamino]methyl]-4-fluorobenzoic acid?
3-[[3-(diethylamino)propylamino]methyl]-4-fluorobenzoic acid has a molecular weight of 282.36 g/mol, XLogP of 2.35, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(diethylamino)propylamino]methyl]-4-fluorobenzoic acid is sourced from PubChem (CID 107452413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).