1-hydroxy-N,N-di(propan-2-yl)-3H-2,1-benzoxaborol-3-amine

C13H20BNO2 — CID 102051831

IUPAC1-hydroxy-N,N-di(propan-2-yl)-3H-2,1-benzoxaborol-3-amine
SMILESCC(C)N(C(C)C)C1OB(O)c2ccccc21
InChIInChI=1S/C13H20BNO2/c1-9(2)15(10(3)4)13-11-7-5-6-8-12(11)14(16)17-13/h5-10,13,16H,1-4H3
InChIKeySTBGRLAWHLEIFU-UHFFFAOYSA-N
MW233.12 g/mol
LogP1.52
Rot. Bonds3

About 1-hydroxy-N,N-di(propan-2-yl)-3H-2,1-benzoxaborol-3-amine

1-hydroxy-N,N-di(propan-2-yl)-3H-2,1-benzoxaborol-3-amine (PubChem CID 102051831) has the molecular formula C13H20BNO2 and a molecular weight of 233.12 g/mol. Its IUPAC name is 1-hydroxy-N,N-di(propan-2-yl)-3H-2,1-benzoxaborol-3-amine.

Molecular Properties

Compound Name1-hydroxy-N,N-di(propan-2-yl)-3H-2,1-benzoxaborol-3-amine
PubChem CID102051831
Molecular FormulaC13H20BNO2
Molecular Weight233.12 g/mol
Exact Mass233.16
IUPAC Name1-hydroxy-N,N-di(propan-2-yl)-3H-2,1-benzoxaborol-3-amine
SMILESCC(C)N(C(C)C)C1OB(O)c2ccccc21
InChIInChI=1S/C13H20BNO2/c1-9(2)15(10(3)4)13-11-7-5-6-8-12(11)14(16)17-13/h5-10,13,16H,1-4H3
InChIKeySTBGRLAWHLEIFU-UHFFFAOYSA-N
XLogP1.52
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.12
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-3-yl)morpholine
CID 155528617
4-(1-hydroxy-3H-2,1-benzoxaborol-3-yl)morpholine
CID 68084095
1-(1-hydroxy-3H-2,1-benzoxaborol-3-yl)piperidine
CID 86573275
[3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]methyl-trimethylazanium
CID 59008763
N-ethyl-N-[[3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]methyl]ethanamine
CID 59008776
1-[3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]-N,N-dimethylmethanamine
CID 59008794
diethyl-[[3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]methyl]-methylazanium
CID 59008808
1-[4-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]-N,N-dimethylmethanamine
CID 59008816
N-[[3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]methyl]-N-methylethanamine
CID 68018919
1-[2-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]-N,N-dimethylmethanamine
CID 68018935
3-[(5-fluoro-3H-2,1-benzoxaborol-1-yl)oxy]-N,N-dimethylpropan-1-amine
CID 90324337
N-[2-[(5-fluoro-3H-2,1-benzoxaborol-1-yl)oxy]ethyl]-N-methylpropan-1-amine
CID 174356339

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-N,N-di(propan-2-yl)-3H-2,1-benzoxaborol-3-amine?
The IUPAC name of 1-hydroxy-N,N-di(propan-2-yl)-3H-2,1-benzoxaborol-3-amine (CID 102051831) is 1-hydroxy-N,N-di(propan-2-yl)-3H-2,1-benzoxaborol-3-amine.
What is the SMILES notation for 1-hydroxy-N,N-di(propan-2-yl)-3H-2,1-benzoxaborol-3-amine?
The canonical SMILES for 1-hydroxy-N,N-di(propan-2-yl)-3H-2,1-benzoxaborol-3-amine is CC(C)N(C(C)C)C1OB(O)c2ccccc21.
What is the InChIKey of 1-hydroxy-N,N-di(propan-2-yl)-3H-2,1-benzoxaborol-3-amine?
The InChIKey is STBGRLAWHLEIFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BNO2/c1-9(2)15(10(3)4)13-11-7-5-6-8-12(11)14(16)17-13/h5-10,13,16H,1-4H3.
What are the key properties of 1-hydroxy-N,N-di(propan-2-yl)-3H-2,1-benzoxaborol-3-amine?
1-hydroxy-N,N-di(propan-2-yl)-3H-2,1-benzoxaborol-3-amine has a molecular weight of 233.12 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-N,N-di(propan-2-yl)-3H-2,1-benzoxaborol-3-amine is sourced from PubChem (CID 102051831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).