5-(1-aminopropan-2-yl)-2,4-dihydroxybenzoic acid

C10H13NO4 — CID 117301113

IUPAC5-(1-aminopropan-2-yl)-2,4-dihydroxybenzoic acid
SMILESCC(CN)c1cc(C(=O)O)c(O)cc1O
InChIInChI=1S/C10H13NO4/c1-5(4-11)6-2-7(10(14)15)9(13)3-8(6)12/h2-3,5,12-13H,4,11H2,1H3,(H,14,15)
InChIKeyQTVGESDOTKUDRF-UHFFFAOYSA-N
MW211.22 g/mol
LogP0.86
Rot. Bonds3

About 5-(1-aminopropan-2-yl)-2,4-dihydroxybenzoic acid

5-(1-aminopropan-2-yl)-2,4-dihydroxybenzoic acid (PubChem CID 117301113) has the molecular formula C10H13NO4 and a molecular weight of 211.22 g/mol. Its IUPAC name is 5-(1-aminopropan-2-yl)-2,4-dihydroxybenzoic acid.

Molecular Properties

Compound Name5-(1-aminopropan-2-yl)-2,4-dihydroxybenzoic acid
PubChem CID117301113
Molecular FormulaC10H13NO4
Molecular Weight211.22 g/mol
Exact Mass211.08
IUPAC Name5-(1-aminopropan-2-yl)-2,4-dihydroxybenzoic acid
SMILESCC(CN)c1cc(C(=O)O)c(O)cc1O
InChIInChI=1S/C10H13NO4/c1-5(4-11)6-2-7(10(14)15)9(13)3-8(6)12/h2-3,5,12-13H,4,11H2,1H3,(H,14,15)
InChIKeyQTVGESDOTKUDRF-UHFFFAOYSA-N
XLogP0.86
TPSA103.78 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 50.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-aminopropan-2-yl)benzene-1,4-diol
CID 3028773
5-(2-carboxy-1,2-dihydroxyethyl)-2,4-dihydroxybenzoic acid
CID 170824492
2-(1-aminopropan-2-yl)-4-bromo-5-propan-2-ylphenol
CID 117433028
sodium 2,4,5-trihydroxybenzoic acid
CID 54609951
5-(2-aminoethyl)-2,4-dihydroxybenzoic acid
CID 117286645
2-(1-aminopropan-2-yl)-4-chloro-5-fluorophenol
CID 84777609
5-(1-amino-2-hydroxyethyl)-2-hydroxy-4-methoxybenzoic acid
CID 117326312
2,5-dihydroxy-4-(1-phenylethyl)benzoic acid
CID 21413983
2-(1-aminopropan-2-yl)phenol
CID 3028046
2-(1-aminopropan-2-yl)-4-(fluoromethyl)phenol
CID 84659168
5-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-2,4-dihydroxybenzoic acid
CID 171856457
5-(2-ethoxy-2-oxoacetyl)-2,4-dihydroxybenzoic acid
CID 117388254

Frequently Asked Questions

What is the IUPAC name of 5-(1-aminopropan-2-yl)-2,4-dihydroxybenzoic acid?
The IUPAC name of 5-(1-aminopropan-2-yl)-2,4-dihydroxybenzoic acid (CID 117301113) is 5-(1-aminopropan-2-yl)-2,4-dihydroxybenzoic acid.
What is the SMILES notation for 5-(1-aminopropan-2-yl)-2,4-dihydroxybenzoic acid?
The canonical SMILES for 5-(1-aminopropan-2-yl)-2,4-dihydroxybenzoic acid is CC(CN)c1cc(C(=O)O)c(O)cc1O.
What is the InChIKey of 5-(1-aminopropan-2-yl)-2,4-dihydroxybenzoic acid?
The InChIKey is QTVGESDOTKUDRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4/c1-5(4-11)6-2-7(10(14)15)9(13)3-8(6)12/h2-3,5,12-13H,4,11H2,1H3,(H,14,15).
What are the key properties of 5-(1-aminopropan-2-yl)-2,4-dihydroxybenzoic acid?
5-(1-aminopropan-2-yl)-2,4-dihydroxybenzoic acid has a molecular weight of 211.22 g/mol, XLogP of 0.86, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-aminopropan-2-yl)-2,4-dihydroxybenzoic acid is sourced from PubChem (CID 117301113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).