4-fluoro-3-[[(2-hydroxy-2,4-dimethylpentyl)amino]methyl]benzoic acid

C15H22FNO3 — CID 107453057

IUPAC4-fluoro-3-[[(2-hydroxy-2,4-dimethylpentyl)amino]methyl]benzoic acid
SMILESCC(C)CC(C)(O)CNCc1cc(C(=O)O)ccc1F
InChIInChI=1S/C15H22FNO3/c1-10(2)7-15(3,20)9-17-8-12-6-11(14(18)19)4-5-13(12)16/h4-6,10,17,20H,7-9H2,1-3H3,(H,18,19)
InChIKeyKAGMTSZTAURRHA-UHFFFAOYSA-N
MW283.34 g/mol
LogP2.41
Rot. Bonds7

About 4-fluoro-3-[[(2-hydroxy-2,4-dimethylpentyl)amino]methyl]benzoic acid

4-fluoro-3-[[(2-hydroxy-2,4-dimethylpentyl)amino]methyl]benzoic acid (PubChem CID 107453057) has the molecular formula C15H22FNO3 and a molecular weight of 283.34 g/mol. Its IUPAC name is 4-fluoro-3-[[(2-hydroxy-2,4-dimethylpentyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-[[(2-hydroxy-2,4-dimethylpentyl)amino]methyl]benzoic acid
PubChem CID107453057
Molecular FormulaC15H22FNO3
Molecular Weight283.34 g/mol
Exact Mass283.16
IUPAC Name4-fluoro-3-[[(2-hydroxy-2,4-dimethylpentyl)amino]methyl]benzoic acid
SMILESCC(C)CC(C)(O)CNCc1cc(C(=O)O)ccc1F
InChIInChI=1S/C15H22FNO3/c1-10(2)7-15(3,20)9-17-8-12-6-11(14(18)19)4-5-13(12)16/h4-6,10,17,20H,7-9H2,1-3H3,(H,18,19)
InChIKeyKAGMTSZTAURRHA-UHFFFAOYSA-N
XLogP2.41
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.34
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 4-fluoro-3-[[(2-hydroxy-2,4-dimethylpentyl)amino]methyl]benzoic 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

4-fluoro-3-[(4-hydroxypentylamino)methyl]benzoic acid
CID 114148481
4-fluoro-3-(2-methylpropyl)benzoic acid
CID 107957211
3-[(butan-2-ylamino)methyl]-4-fluorobenzoic acid
CID 107452341
4-chloro-2-[[(2-hydroxy-2,4-dimethylpentyl)amino]methyl]phenol
CID 66179486
methyl 3-bromo-4-[[(2-hydroxy-2,4-dimethylpentyl)amino]methyl]benzoate
CID 102766740
4-fluoro-3-[[(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]benzoic acid
CID 107453251
3-[(benzylamino)methyl]-4-fluorobenzoic acid
CID 68881519
4-fluoro-3-[(3-methylpentan-3-ylamino)methyl]benzoic acid
CID 106330219
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
2,4-dimethyl-1-[(2,4,5-trimethylphenyl)methylamino]pentan-2-ol
CID 66178191
4-fluoro-3-[(2,4,5-trifluoroanilino)methyl]benzoic acid
CID 107452844

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[[(2-hydroxy-2,4-dimethylpentyl)amino]methyl]benzoic acid?
The IUPAC name of 4-fluoro-3-[[(2-hydroxy-2,4-dimethylpentyl)amino]methyl]benzoic acid (CID 107453057) is 4-fluoro-3-[[(2-hydroxy-2,4-dimethylpentyl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-fluoro-3-[[(2-hydroxy-2,4-dimethylpentyl)amino]methyl]benzoic acid?
The canonical SMILES for 4-fluoro-3-[[(2-hydroxy-2,4-dimethylpentyl)amino]methyl]benzoic acid is CC(C)CC(C)(O)CNCc1cc(C(=O)O)ccc1F.
What is the InChIKey of 4-fluoro-3-[[(2-hydroxy-2,4-dimethylpentyl)amino]methyl]benzoic acid?
The InChIKey is KAGMTSZTAURRHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FNO3/c1-10(2)7-15(3,20)9-17-8-12-6-11(14(18)19)4-5-13(12)16/h4-6,10,17,20H,7-9H2,1-3H3,(H,18,19).
What are the key properties of 4-fluoro-3-[[(2-hydroxy-2,4-dimethylpentyl)amino]methyl]benzoic acid?
4-fluoro-3-[[(2-hydroxy-2,4-dimethylpentyl)amino]methyl]benzoic acid has a molecular weight of 283.34 g/mol, XLogP of 2.41, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[[(2-hydroxy-2,4-dimethylpentyl)amino]methyl]benzoic acid is sourced from PubChem (CID 107453057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).