3-[[1-(diethylamino)propan-2-ylamino]methyl]-4-fluorobenzoic acid

C15H23FN2O2 — CID 107452709

IUPAC3-[[1-(diethylamino)propan-2-ylamino]methyl]-4-fluorobenzoic acid
SMILESCCN(CC)CC(C)NCc1cc(C(=O)O)ccc1F
InChIInChI=1S/C15H23FN2O2/c1-4-18(5-2)10-11(3)17-9-13-8-12(15(19)20)6-7-14(13)16/h6-8,11,17H,4-5,9-10H2,1-3H3,(H,19,20)
InChIKeyIHVYYCTUVCMYIS-UHFFFAOYSA-N
MW282.36 g/mol
LogP2.34
Rot. Bonds8

About 3-[[1-(diethylamino)propan-2-ylamino]methyl]-4-fluorobenzoic acid

3-[[1-(diethylamino)propan-2-ylamino]methyl]-4-fluorobenzoic acid (PubChem CID 107452709) has the molecular formula C15H23FN2O2 and a molecular weight of 282.36 g/mol. Its IUPAC name is 3-[[1-(diethylamino)propan-2-ylamino]methyl]-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[[1-(diethylamino)propan-2-ylamino]methyl]-4-fluorobenzoic acid
PubChem CID107452709
Molecular FormulaC15H23FN2O2
Molecular Weight282.36 g/mol
Exact Mass282.17
IUPAC Name3-[[1-(diethylamino)propan-2-ylamino]methyl]-4-fluorobenzoic acid
SMILESCCN(CC)CC(C)NCc1cc(C(=O)O)ccc1F
InChIInChI=1S/C15H23FN2O2/c1-4-18(5-2)10-11(3)17-9-13-8-12(15(19)20)6-7-14(13)16/h6-8,11,17H,4-5,9-10H2,1-3H3,(H,19,20)
InChIKeyIHVYYCTUVCMYIS-UHFFFAOYSA-N
XLogP2.34
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[[1-(diethylamino)propan-2-ylamino]methyl]-4-fluorobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(butan-2-ylamino)methyl]-4-fluorobenzoic acid
CID 107452341
4-fluoro-3-[[(1-methoxy-1-oxopropan-2-yl)amino]methyl]benzoic acid
CID 107452710
4-fluoro-3-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]benzoic acid
CID 107453351
3-[[3-(diethylamino)propylamino]methyl]-4-fluorobenzoic acid
CID 107452413
4-fluoro-3-[(1-imidazol-1-ylpropan-2-ylamino)methyl]benzoic acid
CID 107452763
4-fluoro-3-[[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]methyl]benzoic acid
CID 107452538
3-[[[(1R)-1-cyclopentylethyl]amino]methyl]-4-fluorobenzoic acid
CID 107453171
4-fluoro-3-[[[(1R)-1-pyridin-4-ylethyl]amino]methyl]benzoic acid
CID 107453139
1-N,1-N-diethyl-2-N-[(2-fluoro-4-methylphenyl)methyl]propane-1,2-diamine
CID 113408528
4-fluoro-3-[(pentan-2-ylamino)methyl]benzamide
CID 43199111
4-fluoro-3-[(3-methylpentan-3-ylamino)methyl]benzoic acid
CID 106330219
methyl 3-bromo-4-[[1-(diethylamino)propan-2-ylamino]methyl]benzoate
CID 102766625

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(diethylamino)propan-2-ylamino]methyl]-4-fluorobenzoic acid?
The IUPAC name of 3-[[1-(diethylamino)propan-2-ylamino]methyl]-4-fluorobenzoic acid (CID 107452709) is 3-[[1-(diethylamino)propan-2-ylamino]methyl]-4-fluorobenzoic acid.
What is the SMILES notation for 3-[[1-(diethylamino)propan-2-ylamino]methyl]-4-fluorobenzoic acid?
The canonical SMILES for 3-[[1-(diethylamino)propan-2-ylamino]methyl]-4-fluorobenzoic acid is CCN(CC)CC(C)NCc1cc(C(=O)O)ccc1F.
What is the InChIKey of 3-[[1-(diethylamino)propan-2-ylamino]methyl]-4-fluorobenzoic acid?
The InChIKey is IHVYYCTUVCMYIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23FN2O2/c1-4-18(5-2)10-11(3)17-9-13-8-12(15(19)20)6-7-14(13)16/h6-8,11,17H,4-5,9-10H2,1-3H3,(H,19,20).
What are the key properties of 3-[[1-(diethylamino)propan-2-ylamino]methyl]-4-fluorobenzoic acid?
3-[[1-(diethylamino)propan-2-ylamino]methyl]-4-fluorobenzoic acid has a molecular weight of 282.36 g/mol, XLogP of 2.34, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(diethylamino)propan-2-ylamino]methyl]-4-fluorobenzoic acid is sourced from PubChem (CID 107452709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).