2,6-dihydroxy-3-(2-methylpropylamino)benzoic acid

C11H15NO4 — CID 163211990

IUPAC2,6-dihydroxy-3-(2-methylpropylamino)benzoic acid
SMILESCC(C)CNc1ccc(O)c(C(=O)O)c1O
InChIInChI=1S/C11H15NO4/c1-6(2)5-12-7-3-4-8(13)9(10(7)14)11(15)16/h3-4,6,12-14H,5H2,1-2H3,(H,15,16)
InChIKeyBVBVOQVOIIGAAH-UHFFFAOYSA-N
MW225.24 g/mol
LogP1.86
Rot. Bonds4

About 2,6-dihydroxy-3-(2-methylpropylamino)benzoic acid

2,6-dihydroxy-3-(2-methylpropylamino)benzoic acid (PubChem CID 163211990) has the molecular formula C11H15NO4 and a molecular weight of 225.24 g/mol. Its IUPAC name is 2,6-dihydroxy-3-(2-methylpropylamino)benzoic acid.

Molecular Properties

Compound Name2,6-dihydroxy-3-(2-methylpropylamino)benzoic acid
PubChem CID163211990
Molecular FormulaC11H15NO4
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Name2,6-dihydroxy-3-(2-methylpropylamino)benzoic acid
SMILESCC(C)CNc1ccc(O)c(C(=O)O)c1O
InChIInChI=1S/C11H15NO4/c1-6(2)5-12-7-3-4-8(13)9(10(7)14)11(15)16/h3-4,6,12-14H,5H2,1-2H3,(H,15,16)
InChIKeyBVBVOQVOIIGAAH-UHFFFAOYSA-N
XLogP1.86
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 51.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

2-amino-3-fluoro-6-(2-methylpropylamino)benzoic acid
CID 83215482
3-[(3-chloro-2-hydroxypropyl)amino]-6-fluoro-2-hydroxybenzoic acid
CID 168640204
2-bromo-3-fluoro-4-(2-methylpropylamino)benzoic acid
CID 107539913
4-methyl-3-(2-methylpropylamino)benzoic acid
CID 43727455
[3-hydroxy-4-(2-methylpropylamino)phenyl] N-butan-2-ylcarbamate
CID 68712751
2-hydroxy-3-(2-iodopropylamino)benzoic acid
CID 142085386
2,6-dihydroxy-3-propylbenzoic acid
CID 67658629
3-(tert-butylsulfamoyl)-4-(2-methylpropylamino)benzoic acid
CID 99977977
2-hydroxy-6-methyl-3-(phenacylamino)benzoic acid
CID 66728197
2,6-dihydroxy-3-pentylbenzoic acid
CID 91382378
3-[2-(2,3-dicarboxy-4-hydroxyphenyl)propan-2-yl]-6-hydroxyphthalic acid
CID 129303917
2-bromo-6-[(3-methyl-2-propan-2-ylbutyl)amino]benzoic acid
CID 102915374

Frequently Asked Questions

What is the IUPAC name of 2,6-dihydroxy-3-(2-methylpropylamino)benzoic acid?
The IUPAC name of 2,6-dihydroxy-3-(2-methylpropylamino)benzoic acid (CID 163211990) is 2,6-dihydroxy-3-(2-methylpropylamino)benzoic acid.
What is the SMILES notation for 2,6-dihydroxy-3-(2-methylpropylamino)benzoic acid?
The canonical SMILES for 2,6-dihydroxy-3-(2-methylpropylamino)benzoic acid is CC(C)CNc1ccc(O)c(C(=O)O)c1O.
What is the InChIKey of 2,6-dihydroxy-3-(2-methylpropylamino)benzoic acid?
The InChIKey is BVBVOQVOIIGAAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4/c1-6(2)5-12-7-3-4-8(13)9(10(7)14)11(15)16/h3-4,6,12-14H,5H2,1-2H3,(H,15,16).
What are the key properties of 2,6-dihydroxy-3-(2-methylpropylamino)benzoic acid?
2,6-dihydroxy-3-(2-methylpropylamino)benzoic acid has a molecular weight of 225.24 g/mol, XLogP of 1.86, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dihydroxy-3-(2-methylpropylamino)benzoic acid is sourced from PubChem (CID 163211990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).