2-amino-3-[(1-hydroxy-7-propan-2-yl-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropanenitrile

C14H19BN2O3 — CID 90458531

IUPAC2-amino-3-[(1-hydroxy-7-propan-2-yl-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropanenitrile
SMILESCC(C)c1c(OCC(C)(N)C#N)ccc2c1B(O)OC2
InChIInChI=1S/C14H19BN2O3/c1-9(2)12-11(19-8-14(3,17)7-16)5-4-10-6-20-15(18)13(10)12/h4-5,9,18H,6,8,17H2,1-3H3
InChIKeyUHTJLVSEVWSUAR-UHFFFAOYSA-N
MW274.13 g/mol
LogP0.65
Rot. Bonds4

About 2-amino-3-[(1-hydroxy-7-propan-2-yl-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropanenitrile

2-amino-3-[(1-hydroxy-7-propan-2-yl-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropanenitrile (PubChem CID 90458531) has the molecular formula C14H19BN2O3 and a molecular weight of 274.13 g/mol. Its IUPAC name is 2-amino-3-[(1-hydroxy-7-propan-2-yl-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-amino-3-[(1-hydroxy-7-propan-2-yl-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropanenitrile
PubChem CID90458531
Molecular FormulaC14H19BN2O3
Molecular Weight274.13 g/mol
Exact Mass274.15
IUPAC Name2-amino-3-[(1-hydroxy-7-propan-2-yl-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropanenitrile
SMILESCC(C)c1c(OCC(C)(N)C#N)ccc2c1B(O)OC2
InChIInChI=1S/C14H19BN2O3/c1-9(2)12-11(19-8-14(3,17)7-16)5-4-10-6-20-15(18)13(10)12/h4-5,9,18H,6,8,17H2,1-3H3
InChIKeyUHTJLVSEVWSUAR-UHFFFAOYSA-N
XLogP0.65
TPSA88.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.13
LogP ≤ 50.65
H-Bond Donors ≤ 52
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-amino-3-[(1-hydroxy-7-propan-2-yl-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropanenitrile?
The IUPAC name of 2-amino-3-[(1-hydroxy-7-propan-2-yl-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropanenitrile (CID 90458531) is 2-amino-3-[(1-hydroxy-7-propan-2-yl-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropanenitrile.
What is the SMILES notation for 2-amino-3-[(1-hydroxy-7-propan-2-yl-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropanenitrile?
The canonical SMILES for 2-amino-3-[(1-hydroxy-7-propan-2-yl-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropanenitrile is CC(C)c1c(OCC(C)(N)C#N)ccc2c1B(O)OC2.
What is the InChIKey of 2-amino-3-[(1-hydroxy-7-propan-2-yl-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropanenitrile?
The InChIKey is UHTJLVSEVWSUAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BN2O3/c1-9(2)12-11(19-8-14(3,17)7-16)5-4-10-6-20-15(18)13(10)12/h4-5,9,18H,6,8,17H2,1-3H3.
What are the key properties of 2-amino-3-[(1-hydroxy-7-propan-2-yl-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropanenitrile?
2-amino-3-[(1-hydroxy-7-propan-2-yl-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropanenitrile has a molecular weight of 274.13 g/mol, XLogP of 0.65, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[(1-hydroxy-7-propan-2-yl-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropanenitrile is sourced from PubChem (CID 90458531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).