2-[[3-(2-aminoethyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]propan-1-ol

C12H18BNO4 — CID 163602591

IUPAC2-[[3-(2-aminoethyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]propan-1-ol
SMILESCC(CO)Oc1cccc2c1B(O)OC2CCN
InChIInChI=1S/C12H18BNO4/c1-8(7-15)17-11-4-2-3-9-10(5-6-14)18-13(16)12(9)11/h2-4,8,10,15-16H,5-7,14H2,1H3
InChIKeyGYXSOBXNKAUNAT-UHFFFAOYSA-N
MW251.09 g/mol
LogP-0.45
Rot. Bonds5

About 2-[[3-(2-aminoethyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]propan-1-ol

2-[[3-(2-aminoethyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]propan-1-ol (PubChem CID 163602591) has the molecular formula C12H18BNO4 and a molecular weight of 251.09 g/mol. Its IUPAC name is 2-[[3-(2-aminoethyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]propan-1-ol.

Molecular Properties

Compound Name2-[[3-(2-aminoethyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]propan-1-ol
PubChem CID163602591
Molecular FormulaC12H18BNO4
Molecular Weight251.09 g/mol
Exact Mass251.13
IUPAC Name2-[[3-(2-aminoethyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]propan-1-ol
SMILESCC(CO)Oc1cccc2c1B(O)OC2CCN
InChIInChI=1S/C12H18BNO4/c1-8(7-15)17-11-4-2-3-9-10(5-6-14)18-13(16)12(9)11/h2-4,8,10,15-16H,5-7,14H2,1H3
InChIKeyGYXSOBXNKAUNAT-UHFFFAOYSA-N
XLogP-0.45
TPSA84.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.09
LogP ≤ 5-0.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-aminoethyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]propan-1-ol?
The IUPAC name of 2-[[3-(2-aminoethyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]propan-1-ol (CID 163602591) is 2-[[3-(2-aminoethyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]propan-1-ol.
What is the SMILES notation for 2-[[3-(2-aminoethyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]propan-1-ol?
The canonical SMILES for 2-[[3-(2-aminoethyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]propan-1-ol is CC(CO)Oc1cccc2c1B(O)OC2CCN.
What is the InChIKey of 2-[[3-(2-aminoethyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]propan-1-ol?
The InChIKey is GYXSOBXNKAUNAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BNO4/c1-8(7-15)17-11-4-2-3-9-10(5-6-14)18-13(16)12(9)11/h2-4,8,10,15-16H,5-7,14H2,1H3.
What are the key properties of 2-[[3-(2-aminoethyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]propan-1-ol?
2-[[3-(2-aminoethyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]propan-1-ol has a molecular weight of 251.09 g/mol, XLogP of -0.45, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2-aminoethyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]propan-1-ol is sourced from PubChem (CID 163602591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).