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

C15H16BNO2 — CID 164629098

IUPAC4-(1-hydroxy-3H-2,1-benzoxaborol-3-yl)-N,N-dimethylaniline
SMILESCN(C)c1ccc(C2OB(O)c3ccccc32)cc1
InChIInChI=1S/C15H16BNO2/c1-17(2)12-9-7-11(8-10-12)15-13-5-3-4-6-14(13)16(18)19-15/h3-10,15,18H,1-2H3
InChIKeyFGWIPVZZFGHNIN-UHFFFAOYSA-N
MW253.11 g/mol
LogP1.56
Rot. Bonds2

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

4-(1-hydroxy-3H-2,1-benzoxaborol-3-yl)-N,N-dimethylaniline (PubChem CID 164629098) has the molecular formula C15H16BNO2 and a molecular weight of 253.11 g/mol. Its IUPAC name is 4-(1-hydroxy-3H-2,1-benzoxaborol-3-yl)-N,N-dimethylaniline.

Molecular Properties

Compound Name4-(1-hydroxy-3H-2,1-benzoxaborol-3-yl)-N,N-dimethylaniline
PubChem CID164629098
Molecular FormulaC15H16BNO2
Molecular Weight253.11 g/mol
Exact Mass253.13
IUPAC Name4-(1-hydroxy-3H-2,1-benzoxaborol-3-yl)-N,N-dimethylaniline
SMILESCN(C)c1ccc(C2OB(O)c3ccccc32)cc1
InChIInChI=1S/C15H16BNO2/c1-17(2)12-9-7-11(8-10-12)15-13-5-3-4-6-14(13)16(18)19-15/h3-10,15,18H,1-2H3
InChIKeyFGWIPVZZFGHNIN-UHFFFAOYSA-N
XLogP1.56
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.11
LogP ≤ 51.56
H-Bond Donors ≤ 51
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,N-dimethylaniline?
The IUPAC name of 4-(1-hydroxy-3H-2,1-benzoxaborol-3-yl)-N,N-dimethylaniline (CID 164629098) is 4-(1-hydroxy-3H-2,1-benzoxaborol-3-yl)-N,N-dimethylaniline.
What is the SMILES notation for 4-(1-hydroxy-3H-2,1-benzoxaborol-3-yl)-N,N-dimethylaniline?
The canonical SMILES for 4-(1-hydroxy-3H-2,1-benzoxaborol-3-yl)-N,N-dimethylaniline is CN(C)c1ccc(C2OB(O)c3ccccc32)cc1.
What is the InChIKey of 4-(1-hydroxy-3H-2,1-benzoxaborol-3-yl)-N,N-dimethylaniline?
The InChIKey is FGWIPVZZFGHNIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BNO2/c1-17(2)12-9-7-11(8-10-12)15-13-5-3-4-6-14(13)16(18)19-15/h3-10,15,18H,1-2H3.
What are the key properties of 4-(1-hydroxy-3H-2,1-benzoxaborol-3-yl)-N,N-dimethylaniline?
4-(1-hydroxy-3H-2,1-benzoxaborol-3-yl)-N,N-dimethylaniline has a molecular weight of 253.11 g/mol, XLogP of 1.56, 2 rotatable bonds, 1 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,N-dimethylaniline is sourced from PubChem (CID 164629098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).