[3-(2-hydroxyethylamino)phenoxy]boronic acid

C8H12BNO4 — CID 151039320

IUPAC[3-(2-hydroxyethylamino)phenoxy]boronic acid
SMILESOCCNc1cccc(OB(O)O)c1
InChIInChI=1S/C8H12BNO4/c11-5-4-10-7-2-1-3-8(6-7)14-9(12)13/h1-3,6,10-13H,4-5H2
InChIKeyMBSWFRAWJZLFCG-UHFFFAOYSA-N
MW197.00 g/mol
LogP-0.56
Rot. Bonds5

About [3-(2-hydroxyethylamino)phenoxy]boronic acid

[3-(2-hydroxyethylamino)phenoxy]boronic acid (PubChem CID 151039320) has the molecular formula C8H12BNO4 and a molecular weight of 197.00 g/mol. Its IUPAC name is [3-(2-hydroxyethylamino)phenoxy]boronic acid.

Molecular Properties

Compound Name[3-(2-hydroxyethylamino)phenoxy]boronic acid
PubChem CID151039320
Molecular FormulaC8H12BNO4
Molecular Weight197.00 g/mol
Exact Mass197.09
IUPAC Name[3-(2-hydroxyethylamino)phenoxy]boronic acid
SMILESOCCNc1cccc(OB(O)O)c1
InChIInChI=1S/C8H12BNO4/c11-5-4-10-7-2-1-3-8(6-7)14-9(12)13/h1-3,6,10-13H,4-5H2
InChIKeyMBSWFRAWJZLFCG-UHFFFAOYSA-N
XLogP-0.56
TPSA81.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.00
LogP ≤ 5-0.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3-butan-2-yloxyanilino)ethanol
CID 62328235
6-(3-phenoxyanilino)hexan-1-ol
CID 103867980
[2-(2-hydroxyethylamino)phenoxy]boronic acid
CID 150690493
3-[3-(3-aminopropylamino)phenoxy]propan-1-ol
CID 117097601
2-(3-propan-2-ylanilino)ethanol
CID 28973580
5-(3-bromoanilino)pentan-1-ol
CID 62227140
N'-(3-methoxyphenyl)-N-phenylethane-1,2-diamine
CID 54806261
3-ethoxy-N-propylaniline
CID 54800867
3-[3-(difluoromethoxy)anilino]-2,2-dimethylpropan-1-ol
CID 81412020
2-[[6-(3-methoxyanilino)pyrimidin-4-yl]amino]ethanol
CID 53259803
N-butyl-3-(difluoromethoxy)aniline
CID 43699124
N'-(3,4-dichlorophenyl)-N-(3-methoxyphenyl)ethane-1,2-diamine
CID 54805981

Frequently Asked Questions

What is the IUPAC name of [3-(2-hydroxyethylamino)phenoxy]boronic acid?
The IUPAC name of [3-(2-hydroxyethylamino)phenoxy]boronic acid (CID 151039320) is [3-(2-hydroxyethylamino)phenoxy]boronic acid.
What is the SMILES notation for [3-(2-hydroxyethylamino)phenoxy]boronic acid?
The canonical SMILES for [3-(2-hydroxyethylamino)phenoxy]boronic acid is OCCNc1cccc(OB(O)O)c1.
What is the InChIKey of [3-(2-hydroxyethylamino)phenoxy]boronic acid?
The InChIKey is MBSWFRAWJZLFCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BNO4/c11-5-4-10-7-2-1-3-8(6-7)14-9(12)13/h1-3,6,10-13H,4-5H2.
What are the key properties of [3-(2-hydroxyethylamino)phenoxy]boronic acid?
[3-(2-hydroxyethylamino)phenoxy]boronic acid has a molecular weight of 197.00 g/mol, XLogP of -0.56, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-hydroxyethylamino)phenoxy]boronic acid is sourced from PubChem (CID 151039320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).