4-(1-hydroxy-3H-2,1-benzoxaborol-3-yl)-N-methylaniline

C14H14BNO2 — CID 164626810

IUPAC4-(1-hydroxy-3H-2,1-benzoxaborol-3-yl)-N-methylaniline
SMILESCNc1ccc(C2OB(O)c3ccccc32)cc1
InChIInChI=1S/C14H14BNO2/c1-16-11-8-6-10(7-9-11)14-12-4-2-3-5-13(12)15(17)18-14/h2-9,14,16-17H,1H3
InChIKeyHDZYUBJLIWKDBR-UHFFFAOYSA-N
MW239.08 g/mol
LogP1.54
Rot. Bonds2

About 4-(1-hydroxy-3H-2,1-benzoxaborol-3-yl)-N-methylaniline

4-(1-hydroxy-3H-2,1-benzoxaborol-3-yl)-N-methylaniline (PubChem CID 164626810) has the molecular formula C14H14BNO2 and a molecular weight of 239.08 g/mol. Its IUPAC name is 4-(1-hydroxy-3H-2,1-benzoxaborol-3-yl)-N-methylaniline.

Molecular Properties

Compound Name4-(1-hydroxy-3H-2,1-benzoxaborol-3-yl)-N-methylaniline
PubChem CID164626810
Molecular FormulaC14H14BNO2
Molecular Weight239.08 g/mol
Exact Mass239.11
IUPAC Name4-(1-hydroxy-3H-2,1-benzoxaborol-3-yl)-N-methylaniline
SMILESCNc1ccc(C2OB(O)c3ccccc32)cc1
InChIInChI=1S/C14H14BNO2/c1-16-11-8-6-10(7-9-11)14-12-4-2-3-5-13(12)15(17)18-14/h2-9,14,16-17H,1H3
InChIKeyHDZYUBJLIWKDBR-UHFFFAOYSA-N
XLogP1.54
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.08
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 4-(1-hydroxy-3H-2,1-benzoxaborol-3-yl)-N-methylaniline?
The IUPAC name of 4-(1-hydroxy-3H-2,1-benzoxaborol-3-yl)-N-methylaniline (CID 164626810) is 4-(1-hydroxy-3H-2,1-benzoxaborol-3-yl)-N-methylaniline.
What is the SMILES notation for 4-(1-hydroxy-3H-2,1-benzoxaborol-3-yl)-N-methylaniline?
The canonical SMILES for 4-(1-hydroxy-3H-2,1-benzoxaborol-3-yl)-N-methylaniline is CNc1ccc(C2OB(O)c3ccccc32)cc1.
What is the InChIKey of 4-(1-hydroxy-3H-2,1-benzoxaborol-3-yl)-N-methylaniline?
The InChIKey is HDZYUBJLIWKDBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BNO2/c1-16-11-8-6-10(7-9-11)14-12-4-2-3-5-13(12)15(17)18-14/h2-9,14,16-17H,1H3.
What are the key properties of 4-(1-hydroxy-3H-2,1-benzoxaborol-3-yl)-N-methylaniline?
4-(1-hydroxy-3H-2,1-benzoxaborol-3-yl)-N-methylaniline has a molecular weight of 239.08 g/mol, XLogP of 1.54, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-hydroxy-3H-2,1-benzoxaborol-3-yl)-N-methylaniline is sourced from PubChem (CID 164626810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).