3-(4-amino-1,2-dihydroxybutyl)-4-chlorobenzoic acid

C11H14ClNO4 — CID 171881520

IUPAC3-(4-amino-1,2-dihydroxybutyl)-4-chlorobenzoic acid
SMILESNCCC(O)C(O)c1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C11H14ClNO4/c12-8-2-1-6(11(16)17)5-7(8)10(15)9(14)3-4-13/h1-2,5,9-10,14-15H,3-4,13H2,(H,16,17)
InChIKeyKDESBLKQIOBPKN-UHFFFAOYSA-N
MW259.69 g/mol
LogP0.78
Rot. Bonds5

About 3-(4-amino-1,2-dihydroxybutyl)-4-chlorobenzoic acid

3-(4-amino-1,2-dihydroxybutyl)-4-chlorobenzoic acid (PubChem CID 171881520) has the molecular formula C11H14ClNO4 and a molecular weight of 259.69 g/mol. Its IUPAC name is 3-(4-amino-1,2-dihydroxybutyl)-4-chlorobenzoic acid.

Molecular Properties

Compound Name3-(4-amino-1,2-dihydroxybutyl)-4-chlorobenzoic acid
PubChem CID171881520
Molecular FormulaC11H14ClNO4
Molecular Weight259.69 g/mol
Exact Mass259.06
IUPAC Name3-(4-amino-1,2-dihydroxybutyl)-4-chlorobenzoic acid
SMILESNCCC(O)C(O)c1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C11H14ClNO4/c12-8-2-1-6(11(16)17)5-7(8)10(15)9(14)3-4-13/h1-2,5,9-10,14-15H,3-4,13H2,(H,16,17)
InChIKeyKDESBLKQIOBPKN-UHFFFAOYSA-N
XLogP0.78
TPSA103.78 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.69
LogP ≤ 50.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 3-(4-amino-1,2-dihydroxybutyl)-4-chlorobenzoic 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-(3-amino-1,2-dihydroxypropyl)-4-chlorobenzoic acid
CID 170828286
3-amino-4-(4-amino-1,2-dihydroxybutyl)benzoic acid
CID 171881718
3-(3-amino-1,2-dihydroxy-3-oxopropyl)-4-chlorobenzoic acid
CID 171868426
5-(4-amino-1,2-dihydroxybutyl)-2-chlorobenzoic acid
CID 171881516
4-amino-1-(2,4-dichlorophenyl)butane-1,2-diol
CID 171880819
3-(3-amino-1,2-dihydroxypropyl)-4-hydroxybenzoic acid
CID 170828381
2-(4-amino-1,2-dihydroxybutyl)-5-fluorobenzoic acid
CID 171881539
3-(4-chloro-1,2-dihydroxybutyl)-4-methylbenzoic acid
CID 171894105
4-amino-1-(4-amino-2-chlorophenyl)butane-1,2-diol
CID 171880949
2-(1,2,4-trihydroxybutyl)terephthalic acid
CID 171873150
4-amino-3-(1,2-dihydroxy-3-sulfanylpropyl)benzoic acid
CID 170820335
3-[(1S)-1-amino-2,2,2-trifluoroethyl]-4-chlorobenzoic acid
CID 66511591

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-1,2-dihydroxybutyl)-4-chlorobenzoic acid?
The IUPAC name of 3-(4-amino-1,2-dihydroxybutyl)-4-chlorobenzoic acid (CID 171881520) is 3-(4-amino-1,2-dihydroxybutyl)-4-chlorobenzoic acid.
What is the SMILES notation for 3-(4-amino-1,2-dihydroxybutyl)-4-chlorobenzoic acid?
The canonical SMILES for 3-(4-amino-1,2-dihydroxybutyl)-4-chlorobenzoic acid is NCCC(O)C(O)c1cc(C(=O)O)ccc1Cl.
What is the InChIKey of 3-(4-amino-1,2-dihydroxybutyl)-4-chlorobenzoic acid?
The InChIKey is KDESBLKQIOBPKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO4/c12-8-2-1-6(11(16)17)5-7(8)10(15)9(14)3-4-13/h1-2,5,9-10,14-15H,3-4,13H2,(H,16,17).
What are the key properties of 3-(4-amino-1,2-dihydroxybutyl)-4-chlorobenzoic acid?
3-(4-amino-1,2-dihydroxybutyl)-4-chlorobenzoic acid has a molecular weight of 259.69 g/mol, XLogP of 0.78, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-1,2-dihydroxybutyl)-4-chlorobenzoic acid is sourced from PubChem (CID 171881520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).