4-chloro-3-(2-hydroxypropylamino)benzoic acid

C10H12ClNO3 — CID 82539769

IUPAC4-chloro-3-(2-hydroxypropylamino)benzoic acid
SMILESCC(O)CNc1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C10H12ClNO3/c1-6(13)5-12-9-4-7(10(14)15)2-3-8(9)11/h2-4,6,12-13H,5H2,1H3,(H,14,15)
InChIKeyWREDUCAAMIFFFX-UHFFFAOYSA-N
MW229.66 g/mol
LogP1.83
Rot. Bonds4

About 4-chloro-3-(2-hydroxypropylamino)benzoic acid

4-chloro-3-(2-hydroxypropylamino)benzoic acid (PubChem CID 82539769) has the molecular formula C10H12ClNO3 and a molecular weight of 229.66 g/mol. Its IUPAC name is 4-chloro-3-(2-hydroxypropylamino)benzoic acid.

Molecular Properties

Compound Name4-chloro-3-(2-hydroxypropylamino)benzoic acid
PubChem CID82539769
Molecular FormulaC10H12ClNO3
Molecular Weight229.66 g/mol
Exact Mass229.05
IUPAC Name4-chloro-3-(2-hydroxypropylamino)benzoic acid
SMILESCC(O)CNc1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C10H12ClNO3/c1-6(13)5-12-9-4-7(10(14)15)2-3-8(9)11/h2-4,6,12-13H,5H2,1H3,(H,14,15)
InChIKeyWREDUCAAMIFFFX-UHFFFAOYSA-N
XLogP1.83
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.66
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-(2-chloro-5-methylanilino)propan-2-ol
CID 107634835
4-chloro-3-[(4-methylphenyl)methylamino]benzoic acid
CID 17058925
4-chloro-3-[[3-(ethylamino)-2-methylpropanoyl]amino]benzoic acid
CID 62838559
4-methyl-3-(2-methylpropylamino)benzoic acid
CID 43727455
3-(tert-butylcarbamoylamino)-4-chlorobenzoic acid
CID 28786246
3-[(2-amino-2-methylpropanoyl)amino]-4-chlorobenzoic acid
CID 61267024
4-chloro-3-[(4-fluorophenyl)methylamino]benzoic acid
CID 17058963
4-chloro-3-(pyridin-4-ylmethylamino)benzoic acid
CID 6471733
3-[[2-(tert-butylamino)acetyl]amino]-4-chlorobenzoic acid
CID 79256869
4-chloro-3-(5-methylhexan-2-ylcarbamoylamino)benzoic acid
CID 63926936
4-chloro-3-[[2-(4-methylphenyl)acetyl]amino]benzoic acid
CID 43235603
4-chloro-3-(pentan-3-ylcarbamoylamino)benzoic acid
CID 61189022

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(2-hydroxypropylamino)benzoic acid?
The IUPAC name of 4-chloro-3-(2-hydroxypropylamino)benzoic acid (CID 82539769) is 4-chloro-3-(2-hydroxypropylamino)benzoic acid.
What is the SMILES notation for 4-chloro-3-(2-hydroxypropylamino)benzoic acid?
The canonical SMILES for 4-chloro-3-(2-hydroxypropylamino)benzoic acid is CC(O)CNc1cc(C(=O)O)ccc1Cl.
What is the InChIKey of 4-chloro-3-(2-hydroxypropylamino)benzoic acid?
The InChIKey is WREDUCAAMIFFFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO3/c1-6(13)5-12-9-4-7(10(14)15)2-3-8(9)11/h2-4,6,12-13H,5H2,1H3,(H,14,15).
What are the key properties of 4-chloro-3-(2-hydroxypropylamino)benzoic acid?
4-chloro-3-(2-hydroxypropylamino)benzoic acid has a molecular weight of 229.66 g/mol, XLogP of 1.83, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(2-hydroxypropylamino)benzoic acid is sourced from PubChem (CID 82539769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).