1-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropan-2-amine

C11H15BClNO3 — CID 90463589

IUPAC1-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropan-2-amine
SMILESCC(C)(N)COc1ccc2c(c1Cl)B(O)OC2
InChIInChI=1S/C11H15BClNO3/c1-11(2,14)6-16-8-4-3-7-5-17-12(15)9(7)10(8)13/h3-4,15H,5-6,14H2,1-2H3
InChIKeyJKXJOBVUVJFSLO-UHFFFAOYSA-N
MW255.51 g/mol
LogP0.67
Rot. Bonds3

About 1-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropan-2-amine

1-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropan-2-amine (PubChem CID 90463589) has the molecular formula C11H15BClNO3 and a molecular weight of 255.51 g/mol. Its IUPAC name is 1-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropan-2-amine.

Molecular Properties

Compound Name1-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropan-2-amine
PubChem CID90463589
Molecular FormulaC11H15BClNO3
Molecular Weight255.51 g/mol
Exact Mass255.08
IUPAC Name1-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropan-2-amine
SMILESCC(C)(N)COc1ccc2c(c1Cl)B(O)OC2
InChIInChI=1S/C11H15BClNO3/c1-11(2,14)6-16-8-4-3-7-5-17-12(15)9(7)10(8)13/h3-4,15H,5-6,14H2,1-2H3
InChIKeyJKXJOBVUVJFSLO-UHFFFAOYSA-N
XLogP0.67
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.51
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 1-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropan-2-amine?
The IUPAC name of 1-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropan-2-amine (CID 90463589) is 1-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropan-2-amine.
What is the SMILES notation for 1-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropan-2-amine?
The canonical SMILES for 1-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropan-2-amine is CC(C)(N)COc1ccc2c(c1Cl)B(O)OC2.
What is the InChIKey of 1-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropan-2-amine?
The InChIKey is JKXJOBVUVJFSLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BClNO3/c1-11(2,14)6-16-8-4-3-7-5-17-12(15)9(7)10(8)13/h3-4,15H,5-6,14H2,1-2H3.
What are the key properties of 1-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropan-2-amine?
1-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropan-2-amine has a molecular weight of 255.51 g/mol, XLogP of 0.67, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropan-2-amine is sourced from PubChem (CID 90463589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).