acetic acid;1-[[3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-6-yl]oxy]propan-2-ol

C13H20BNO6 — CID 68646142

IUPACacetic acid;1-[[3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-6-yl]oxy]propan-2-ol
SMILESCC(=O)O.CC(O)COc1ccc2c(c1)B(O)OC2CN
InChIInChI=1S/C11H16BNO4.C2H4O2/c1-7(14)6-16-8-2-3-9-10(4-8)12(15)17-11(9)5-13;1-2(3)4/h2-4,7,11,14-15H,5-6,13H2,1H3;1H3,(H,3,4)
InChIKeyMSHBUBXBLOBBGA-UHFFFAOYSA-N
MW297.12 g/mol
LogP-0.75
Rot. Bonds4

About acetic acid;1-[[3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-6-yl]oxy]propan-2-ol

acetic acid;1-[[3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-6-yl]oxy]propan-2-ol (PubChem CID 68646142) has the molecular formula C13H20BNO6 and a molecular weight of 297.12 g/mol. Its IUPAC name is acetic acid;1-[[3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-6-yl]oxy]propan-2-ol.

Molecular Properties

Compound Nameacetic acid;1-[[3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-6-yl]oxy]propan-2-ol
PubChem CID68646142
Molecular FormulaC13H20BNO6
Molecular Weight297.12 g/mol
Exact Mass297.14
IUPAC Nameacetic acid;1-[[3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-6-yl]oxy]propan-2-ol
SMILESCC(=O)O.CC(O)COc1ccc2c(c1)B(O)OC2CN
InChIInChI=1S/C11H16BNO4.C2H4O2/c1-7(14)6-16-8-2-3-9-10(4-8)12(15)17-11(9)5-13;1-2(3)4/h2-4,7,11,14-15H,5-6,13H2,1H3;1H3,(H,3,4)
InChIKeyMSHBUBXBLOBBGA-UHFFFAOYSA-N
XLogP-0.75
TPSA122.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.12
LogP ≤ 5-0.75
H-Bond Donors ≤ 54
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
[3-(aminomethyl)-6-(2-hydroxyethoxy)-3H-2,1-benzoxaborol-1-yl] acetate
CID 68646340
acetic acid;1-phenoxypropan-2-ol
CID 68567525
2-amino-1-[2-hydroxy-4-(2-hydroxypropoxy)phenyl]ethanone
CID 170860723
1-[3-(2-aminoethoxy)phenoxy]propan-2-ol
CID 71018405
N-[3-(2-hydroxypropoxy)phenyl]acetamide
CID 65277606
5-(2-hydroxypropoxy)-2,3-dihydro-1H-inden-1-ol
CID 107684629
1-naphthalen-2-yloxypropan-2-ol
CID 2793897
5-(2-hydroxypropoxy)benzene-1,3-dicarboxylic acid
CID 139699920
1-(4-amino-3-methylphenoxy)propan-2-ol;hydrochloride
CID 155822229
3-(2-hydroxypropoxy)phenol;2-methylpropane
CID 144531306
1-(4-chloro-3-ethylphenoxy)propan-2-ol
CID 65277368

Frequently Asked Questions

What is the IUPAC name of acetic acid;1-[[3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-6-yl]oxy]propan-2-ol?
The IUPAC name of acetic acid;1-[[3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-6-yl]oxy]propan-2-ol (CID 68646142) is acetic acid;1-[[3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-6-yl]oxy]propan-2-ol.
What is the SMILES notation for acetic acid;1-[[3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-6-yl]oxy]propan-2-ol?
The canonical SMILES for acetic acid;1-[[3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-6-yl]oxy]propan-2-ol is CC(=O)O.CC(O)COc1ccc2c(c1)B(O)OC2CN.
What is the InChIKey of acetic acid;1-[[3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-6-yl]oxy]propan-2-ol?
The InChIKey is MSHBUBXBLOBBGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BNO4.C2H4O2/c1-7(14)6-16-8-2-3-9-10(4-8)12(15)17-11(9)5-13;1-2(3)4/h2-4,7,11,14-15H,5-6,13H2,1H3;1H3,(H,3,4).
What are the key properties of acetic acid;1-[[3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-6-yl]oxy]propan-2-ol?
acetic acid;1-[[3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-6-yl]oxy]propan-2-ol has a molecular weight of 297.12 g/mol, XLogP of -0.75, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;1-[[3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-6-yl]oxy]propan-2-ol is sourced from PubChem (CID 68646142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).