[3-(2,3-dihydroxypropylamino)-2-methylphenyl]boronic acid

C10H16BNO4 — CID 168597479

IUPAC[3-(2,3-dihydroxypropylamino)-2-methylphenyl]boronic acid
SMILESCc1c(NCC(O)CO)cccc1B(O)O
InChIInChI=1S/C10H16BNO4/c1-7-9(11(15)16)3-2-4-10(7)12-5-8(14)6-13/h2-4,8,12-16H,5-6H2,1H3
InChIKeyVUXBMZBWHJASDU-UHFFFAOYSA-N
MW225.05 g/mol
LogP-1.56
Rot. Bonds5

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

[3-(2,3-dihydroxypropylamino)-2-methylphenyl]boronic acid (PubChem CID 168597479) has the molecular formula C10H16BNO4 and a molecular weight of 225.05 g/mol. Its IUPAC name is [3-(2,3-dihydroxypropylamino)-2-methylphenyl]boronic acid.

Molecular Properties

Compound Name[3-(2,3-dihydroxypropylamino)-2-methylphenyl]boronic acid
PubChem CID168597479
Molecular FormulaC10H16BNO4
Molecular Weight225.05 g/mol
Exact Mass225.12
IUPAC Name[3-(2,3-dihydroxypropylamino)-2-methylphenyl]boronic acid
SMILESCc1c(NCC(O)CO)cccc1B(O)O
InChIInChI=1S/C10H16BNO4/c1-7-9(11(15)16)3-2-4-10(7)12-5-8(14)6-13/h2-4,8,12-16H,5-6H2,1H3
InChIKeyVUXBMZBWHJASDU-UHFFFAOYSA-N
XLogP-1.56
TPSA92.95 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.05
LogP ≤ 5-1.56
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

3-(3-bromo-2-methylanilino)propane-1,2-diol
CID 107633538
3-(naphthalen-1-ylamino)propane-1,2-diol
CID 3017963
(2S)-3-(2,3-dichloroanilino)propane-1,2-diol
CID 61143030
3-[2-(3-hydroxypentan-3-yl)anilino]propane-1,2-diol
CID 168596692
N-[2-(2,3-dihydroxypropylamino)phenyl]acetamide
CID 168596792
3-[2-(3-methylphenyl)anilino]propane-1,2-diol
CID 168593271
(2S)-3-(3-chloro-2-fluoroanilino)propane-1,2-diol
CID 61143077
methyl 3-(2,3-dihydroxypropylamino)-6-fluoro-2-methylbenzoate
CID 168594543
2-chloro-4-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbenzonitrile
CID 126600350
2-chloro-4-(2,3-dihydroxypropylamino)-3-methylbenzonitrile
CID 126600352
3-(3-methylanilino)propane-1,2-diol
CID 3016394
methyl 3-(2,3-dihydroxypropylamino)-2-hydroxybenzoate
CID 168597109

Frequently Asked Questions

What is the IUPAC name of [3-(2,3-dihydroxypropylamino)-2-methylphenyl]boronic acid?
The IUPAC name of [3-(2,3-dihydroxypropylamino)-2-methylphenyl]boronic acid (CID 168597479) is [3-(2,3-dihydroxypropylamino)-2-methylphenyl]boronic acid.
What is the SMILES notation for [3-(2,3-dihydroxypropylamino)-2-methylphenyl]boronic acid?
The canonical SMILES for [3-(2,3-dihydroxypropylamino)-2-methylphenyl]boronic acid is Cc1c(NCC(O)CO)cccc1B(O)O.
What is the InChIKey of [3-(2,3-dihydroxypropylamino)-2-methylphenyl]boronic acid?
The InChIKey is VUXBMZBWHJASDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16BNO4/c1-7-9(11(15)16)3-2-4-10(7)12-5-8(14)6-13/h2-4,8,12-16H,5-6H2,1H3.
What are the key properties of [3-(2,3-dihydroxypropylamino)-2-methylphenyl]boronic acid?
[3-(2,3-dihydroxypropylamino)-2-methylphenyl]boronic acid has a molecular weight of 225.05 g/mol, XLogP of -1.56, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,3-dihydroxypropylamino)-2-methylphenyl]boronic acid is sourced from PubChem (CID 168597479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).