3-chloro-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]benzoic acid

C12H16ClNO4 — CID 107866980

IUPAC3-chloro-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]benzoic acid
SMILESCCC(CO)(CO)Nc1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C12H16ClNO4/c1-2-12(6-15,7-16)14-10-4-3-8(11(17)18)5-9(10)13/h3-5,14-16H,2,6-7H2,1H3,(H,17,18)
InChIKeyHHXSCFHMJNFFMV-UHFFFAOYSA-N
MW273.72 g/mol
LogP1.58
Rot. Bonds6

About 3-chloro-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]benzoic acid

3-chloro-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]benzoic acid (PubChem CID 107866980) has the molecular formula C12H16ClNO4 and a molecular weight of 273.72 g/mol. Its IUPAC name is 3-chloro-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name3-chloro-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]benzoic acid
PubChem CID107866980
Molecular FormulaC12H16ClNO4
Molecular Weight273.72 g/mol
Exact Mass273.08
IUPAC Name3-chloro-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]benzoic acid
SMILESCCC(CO)(CO)Nc1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C12H16ClNO4/c1-2-12(6-15,7-16)14-10-4-3-8(11(17)18)5-9(10)13/h3-5,14-16H,2,6-7H2,1H3,(H,17,18)
InChIKeyHHXSCFHMJNFFMV-UHFFFAOYSA-N
XLogP1.58
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.72
LogP ≤ 51.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]benzoic acid
CID 107865961
3-chloro-4-(propylamino)benzoic acid
CID 63089109
3-chloro-4-(ethylsulfinylamino)benzoic acid
CID 127020272
3-chloro-4-(pentan-3-ylamino)benzoic acid
CID 63087281
3-chloro-4-[(2-hydroxyacetyl)amino]benzoic acid
CID 70643359
3-chloro-4-(3-methylbutan-2-ylamino)benzoic acid
CID 63088614
5-chloro-2-(3-ethylpentan-3-ylamino)benzoic acid
CID 65041198
3-chloro-4-hydroxy-N-[3-(hydroxymethyl)pentan-3-yl]benzamide
CID 62517786
3-chloro-4-[(1-hydroxy-3-methylbutan-2-yl)amino]benzoic acid
CID 79245289
4-bromo-3-chloro-N-[3-(hydroxymethyl)pentan-3-yl]benzamide
CID 81295658
4-chloro-3-ethylbenzoic acid
CID 21412279
3-chloro-4-(hexan-2-ylamino)benzoic acid
CID 55223457

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]benzoic acid?
The IUPAC name of 3-chloro-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]benzoic acid (CID 107866980) is 3-chloro-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]benzoic acid.
What is the SMILES notation for 3-chloro-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]benzoic acid?
The canonical SMILES for 3-chloro-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]benzoic acid is CCC(CO)(CO)Nc1ccc(C(=O)O)cc1Cl.
What is the InChIKey of 3-chloro-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]benzoic acid?
The InChIKey is HHXSCFHMJNFFMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO4/c1-2-12(6-15,7-16)14-10-4-3-8(11(17)18)5-9(10)13/h3-5,14-16H,2,6-7H2,1H3,(H,17,18).
What are the key properties of 3-chloro-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]benzoic acid?
3-chloro-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]benzoic acid has a molecular weight of 273.72 g/mol, XLogP of 1.58, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]benzoic acid is sourced from PubChem (CID 107866980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).