boric acid;2,3-dimethyl-3-(N-phenylanilino)oxybutan-2-ol

C18H26BNO5 — CID 175231763

IUPACboric acid;2,3-dimethyl-3-(N-phenylanilino)oxybutan-2-ol
SMILESCC(C)(O)C(C)(C)ON(c1ccccc1)c1ccccc1.OB(O)O
InChIInChI=1S/C18H23NO2.BH3O3/c1-17(2,20)18(3,4)21-19(15-11-7-5-8-12-15)16-13-9-6-10-14-16;2-1(3)4/h5-14,20H,1-4H3;2-4H
InChIKeyHCVHLNROTJIMAW-UHFFFAOYSA-N
MW347.22 g/mol
LogP2.25
Rot. Bonds5

About boric acid;2,3-dimethyl-3-(N-phenylanilino)oxybutan-2-ol

boric acid;2,3-dimethyl-3-(N-phenylanilino)oxybutan-2-ol (PubChem CID 175231763) has the molecular formula C18H26BNO5 and a molecular weight of 347.22 g/mol. Its IUPAC name is boric acid;2,3-dimethyl-3-(N-phenylanilino)oxybutan-2-ol.

Molecular Properties

Compound Nameboric acid;2,3-dimethyl-3-(N-phenylanilino)oxybutan-2-ol
PubChem CID175231763
Molecular FormulaC18H26BNO5
Molecular Weight347.22 g/mol
Exact Mass347.19
IUPAC Nameboric acid;2,3-dimethyl-3-(N-phenylanilino)oxybutan-2-ol
SMILESCC(C)(O)C(C)(C)ON(c1ccccc1)c1ccccc1.OB(O)O
InChIInChI=1S/C18H23NO2.BH3O3/c1-17(2,20)18(3,4)21-19(15-11-7-5-8-12-15)16-13-9-6-10-14-16;2-1(3)4/h5-14,20H,1-4H3;2-4H
InChIKeyHCVHLNROTJIMAW-UHFFFAOYSA-N
XLogP2.25
TPSA93.39 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.22
LogP ≤ 52.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of boric acid;2,3-dimethyl-3-(N-phenylanilino)oxybutan-2-ol?
The IUPAC name of boric acid;2,3-dimethyl-3-(N-phenylanilino)oxybutan-2-ol (CID 175231763) is boric acid;2,3-dimethyl-3-(N-phenylanilino)oxybutan-2-ol.
What is the SMILES notation for boric acid;2,3-dimethyl-3-(N-phenylanilino)oxybutan-2-ol?
The canonical SMILES for boric acid;2,3-dimethyl-3-(N-phenylanilino)oxybutan-2-ol is CC(C)(O)C(C)(C)ON(c1ccccc1)c1ccccc1.OB(O)O.
What is the InChIKey of boric acid;2,3-dimethyl-3-(N-phenylanilino)oxybutan-2-ol?
The InChIKey is HCVHLNROTJIMAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO2.BH3O3/c1-17(2,20)18(3,4)21-19(15-11-7-5-8-12-15)16-13-9-6-10-14-16;2-1(3)4/h5-14,20H,1-4H3;2-4H.
What are the key properties of boric acid;2,3-dimethyl-3-(N-phenylanilino)oxybutan-2-ol?
boric acid;2,3-dimethyl-3-(N-phenylanilino)oxybutan-2-ol has a molecular weight of 347.22 g/mol, XLogP of 2.25, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for boric acid;2,3-dimethyl-3-(N-phenylanilino)oxybutan-2-ol is sourced from PubChem (CID 175231763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).