2-[[3-(aminomethyl)-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-7-yl]oxy]ethanol;ethane

C15H28BNO4 — CID 145137469

IUPAC2-[[3-(aminomethyl)-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-7-yl]oxy]ethanol;ethane
SMILESCC.CC.Cc1ccc(OCCO)c2c1C(CN)OB2O
InChIInChI=1S/C11H16BNO4.2C2H6/c1-7-2-3-8(16-5-4-14)11-10(7)9(6-13)17-12(11)15;2*1-2/h2-3,9,14-15H,4-6,13H2,1H3;2*1-2H3
InChIKeyITUSACIKCACSCZ-UHFFFAOYSA-N
MW297.20 g/mol
LogP1.14
Rot. Bonds4

About 2-[[3-(aminomethyl)-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-7-yl]oxy]ethanol;ethane

2-[[3-(aminomethyl)-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-7-yl]oxy]ethanol;ethane (PubChem CID 145137469) has the molecular formula C15H28BNO4 and a molecular weight of 297.20 g/mol. Its IUPAC name is 2-[[3-(aminomethyl)-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-7-yl]oxy]ethanol;ethane.

Molecular Properties

Compound Name2-[[3-(aminomethyl)-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-7-yl]oxy]ethanol;ethane
PubChem CID145137469
Molecular FormulaC15H28BNO4
Molecular Weight297.20 g/mol
Exact Mass297.21
IUPAC Name2-[[3-(aminomethyl)-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-7-yl]oxy]ethanol;ethane
SMILESCC.CC.Cc1ccc(OCCO)c2c1C(CN)OB2O
InChIInChI=1S/C11H16BNO4.2C2H6/c1-7-2-3-8(16-5-4-14)11-10(7)9(6-13)17-12(11)15;2*1-2/h2-3,9,14-15H,4-6,13H2,1H3;2*1-2H3
InChIKeyITUSACIKCACSCZ-UHFFFAOYSA-N
XLogP1.14
TPSA84.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.20
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[3-(aminomethyl)-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-7-yl]oxy]ethanol;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(aminomethyl)-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-7-yl]oxy]ethanol;ethane?
The IUPAC name of 2-[[3-(aminomethyl)-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-7-yl]oxy]ethanol;ethane (CID 145137469) is 2-[[3-(aminomethyl)-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-7-yl]oxy]ethanol;ethane.
What is the SMILES notation for 2-[[3-(aminomethyl)-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-7-yl]oxy]ethanol;ethane?
The canonical SMILES for 2-[[3-(aminomethyl)-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-7-yl]oxy]ethanol;ethane is CC.CC.Cc1ccc(OCCO)c2c1C(CN)OB2O.
What is the InChIKey of 2-[[3-(aminomethyl)-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-7-yl]oxy]ethanol;ethane?
The InChIKey is ITUSACIKCACSCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BNO4.2C2H6/c1-7-2-3-8(16-5-4-14)11-10(7)9(6-13)17-12(11)15;2*1-2/h2-3,9,14-15H,4-6,13H2,1H3;2*1-2H3.
What are the key properties of 2-[[3-(aminomethyl)-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-7-yl]oxy]ethanol;ethane?
2-[[3-(aminomethyl)-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-7-yl]oxy]ethanol;ethane has a molecular weight of 297.20 g/mol, XLogP of 1.14, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(aminomethyl)-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-7-yl]oxy]ethanol;ethane is sourced from PubChem (CID 145137469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).