[4-(2,3-dihydroxypropylamino)phenyl]boronic acid

C9H14BNO4 — CID 168597172

IUPAC[4-(2,3-dihydroxypropylamino)phenyl]boronic acid
SMILESOCC(O)CNc1ccc(B(O)O)cc1
InChIInChI=1S/C9H14BNO4/c12-6-9(13)5-11-8-3-1-7(2-4-8)10(14)15/h1-4,9,11-15H,5-6H2
InChIKeyODNATWTWXIYIAK-UHFFFAOYSA-N
MW211.03 g/mol
LogP-1.87
Rot. Bonds5

About [4-(2,3-dihydroxypropylamino)phenyl]boronic acid

[4-(2,3-dihydroxypropylamino)phenyl]boronic acid (PubChem CID 168597172) has the molecular formula C9H14BNO4 and a molecular weight of 211.03 g/mol. Its IUPAC name is [4-(2,3-dihydroxypropylamino)phenyl]boronic acid.

Molecular Properties

Compound Name[4-(2,3-dihydroxypropylamino)phenyl]boronic acid
PubChem CID168597172
Molecular FormulaC9H14BNO4
Molecular Weight211.03 g/mol
Exact Mass211.10
IUPAC Name[4-(2,3-dihydroxypropylamino)phenyl]boronic acid
SMILESOCC(O)CNc1ccc(B(O)O)cc1
InChIInChI=1S/C9H14BNO4/c12-6-9(13)5-11-8-3-1-7(2-4-8)10(14)15/h1-4,9,11-15H,5-6H2
InChIKeyODNATWTWXIYIAK-UHFFFAOYSA-N
XLogP-1.87
TPSA92.95 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.03
LogP ≤ 5-1.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-(2-hydroxypropylamino)phenyl]boronic acid
CID 155793577
3-(4-chloroanilino)propane-1,2-diol
CID 76891534
2-[4-(2,3-dihydroxypropylamino)phenyl]acetic acid
CID 82095820
3-[4-(1-phenylethenyl)anilino]propane-1,2-diol
CID 168594472
(2S)-3-(4-butylanilino)propane-1,2-diol
CID 61149579
3-[4-(trifluoromethylsulfonyl)anilino]propane-1,2-diol
CID 66175657
3-[4-(3,5-dichlorophenyl)anilino]propane-1,2-diol
CID 168593759
[4-(2,3-dihydroxypropylamino)phenyl]-(4-hydroxyphenyl)methanone
CID 168596127
3-(3,4-dimethylanilino)propane-1,2-diol
CID 76891516
3-(1H-pyrrol-3-ylamino)propane-1,2-diol
CID 115121889
3-(4-butan-2-yloxyanilino)propane-1,2-diol
CID 168593444
3-[4-(2,3,4,5,6-pentafluorophenyl)sulfanylanilino]propane-1,2-diol
CID 168594736

Frequently Asked Questions

What is the IUPAC name of [4-(2,3-dihydroxypropylamino)phenyl]boronic acid?
The IUPAC name of [4-(2,3-dihydroxypropylamino)phenyl]boronic acid (CID 168597172) is [4-(2,3-dihydroxypropylamino)phenyl]boronic acid.
What is the SMILES notation for [4-(2,3-dihydroxypropylamino)phenyl]boronic acid?
The canonical SMILES for [4-(2,3-dihydroxypropylamino)phenyl]boronic acid is OCC(O)CNc1ccc(B(O)O)cc1.
What is the InChIKey of [4-(2,3-dihydroxypropylamino)phenyl]boronic acid?
The InChIKey is ODNATWTWXIYIAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BNO4/c12-6-9(13)5-11-8-3-1-7(2-4-8)10(14)15/h1-4,9,11-15H,5-6H2.
What are the key properties of [4-(2,3-dihydroxypropylamino)phenyl]boronic acid?
[4-(2,3-dihydroxypropylamino)phenyl]boronic acid has a molecular weight of 211.03 g/mol, XLogP of -1.87, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,3-dihydroxypropylamino)phenyl]boronic acid is sourced from PubChem (CID 168597172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).