[3-(aminomethyl)-6-(2-hydroxyethoxy)-3H-2,1-benzoxaborol-1-yl] acetate

C12H16BNO5 — CID 68646340

IUPAC[3-(aminomethyl)-6-(2-hydroxyethoxy)-3H-2,1-benzoxaborol-1-yl] acetate
SMILESCC(=O)OB1OC(CN)c2ccc(OCCO)cc21
InChIInChI=1S/C12H16BNO5/c1-8(16)18-13-11-6-9(17-5-4-15)2-3-10(11)12(7-14)19-13/h2-3,6,12,15H,4-5,7,14H2,1H3
InChIKeyWAFDZVNPBKQMGJ-UHFFFAOYSA-N
MW265.07 g/mol
LogP-0.65
Rot. Bonds5

About [3-(aminomethyl)-6-(2-hydroxyethoxy)-3H-2,1-benzoxaborol-1-yl] acetate

[3-(aminomethyl)-6-(2-hydroxyethoxy)-3H-2,1-benzoxaborol-1-yl] acetate (PubChem CID 68646340) has the molecular formula C12H16BNO5 and a molecular weight of 265.07 g/mol. Its IUPAC name is [3-(aminomethyl)-6-(2-hydroxyethoxy)-3H-2,1-benzoxaborol-1-yl] acetate.

Molecular Properties

Compound Name[3-(aminomethyl)-6-(2-hydroxyethoxy)-3H-2,1-benzoxaborol-1-yl] acetate
PubChem CID68646340
Molecular FormulaC12H16BNO5
Molecular Weight265.07 g/mol
Exact Mass265.11
IUPAC Name[3-(aminomethyl)-6-(2-hydroxyethoxy)-3H-2,1-benzoxaborol-1-yl] acetate
SMILESCC(=O)OB1OC(CN)c2ccc(OCCO)cc21
InChIInChI=1S/C12H16BNO5/c1-8(16)18-13-11-6-9(17-5-4-15)2-3-10(11)12(7-14)19-13/h2-3,6,12,15H,4-5,7,14H2,1H3
InChIKeyWAFDZVNPBKQMGJ-UHFFFAOYSA-N
XLogP-0.65
TPSA91.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.07
LogP ≤ 5-0.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1-hydroxy-6-propoxy-3H-2,1-benzoxaborol-3-yl)methanamine
CID 157207276
acetic acid;1-[[3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-6-yl]oxy]propan-2-ol
CID 68646142
CID 162335780
CID 162335780
2-[[3-(aminomethyl)-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-7-yl]oxy]ethanol;ethane
CID 145137469
2-[[(3R)-3-amino-2,3-dihydro-1-benzofuran-6-yl]oxy]ethanol
CID 130038415
ethyl 5-(2-hydroxyethoxy)-2-iodobenzoate
CID 3737455
2-(4-dimethylboranylphenoxy)ethanol
CID 58852404
3-[2,5-bis(2-hydroxyethoxy)phenyl]-5,7-dimethyl-3H-1-benzofuran-2-one
CID 59137781
2-[3-(aminomethyl)phenoxy]ethanol
CID 21465373
2-amino-5-(2-hydroxyethoxy)-N-methylbenzamide
CID 70096875
2-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-3-methylbut-3-en-1-one
CID 122419863
2-(4-amino-3-ethoxyphenoxy)ethanol
CID 21422991

Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)-6-(2-hydroxyethoxy)-3H-2,1-benzoxaborol-1-yl] acetate?
The IUPAC name of [3-(aminomethyl)-6-(2-hydroxyethoxy)-3H-2,1-benzoxaborol-1-yl] acetate (CID 68646340) is [3-(aminomethyl)-6-(2-hydroxyethoxy)-3H-2,1-benzoxaborol-1-yl] acetate.
What is the SMILES notation for [3-(aminomethyl)-6-(2-hydroxyethoxy)-3H-2,1-benzoxaborol-1-yl] acetate?
The canonical SMILES for [3-(aminomethyl)-6-(2-hydroxyethoxy)-3H-2,1-benzoxaborol-1-yl] acetate is CC(=O)OB1OC(CN)c2ccc(OCCO)cc21.
What is the InChIKey of [3-(aminomethyl)-6-(2-hydroxyethoxy)-3H-2,1-benzoxaborol-1-yl] acetate?
The InChIKey is WAFDZVNPBKQMGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BNO5/c1-8(16)18-13-11-6-9(17-5-4-15)2-3-10(11)12(7-14)19-13/h2-3,6,12,15H,4-5,7,14H2,1H3.
What are the key properties of [3-(aminomethyl)-6-(2-hydroxyethoxy)-3H-2,1-benzoxaborol-1-yl] acetate?
[3-(aminomethyl)-6-(2-hydroxyethoxy)-3H-2,1-benzoxaborol-1-yl] acetate has a molecular weight of 265.07 g/mol, XLogP of -0.65, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(aminomethyl)-6-(2-hydroxyethoxy)-3H-2,1-benzoxaborol-1-yl] acetate is sourced from PubChem (CID 68646340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).