ethanamine;1-hydroxy-5-phenoxy-3H-2,1-benzoxaborole;1-hydroxy-6-phenoxy-3H-2,1-benzoxaborole

C30H36B2N2O6 — CID 159129382

IUPACethanamine;1-hydroxy-5-phenoxy-3H-2,1-benzoxaborole;1-hydroxy-6-phenoxy-3H-2,1-benzoxaborole
SMILESCCN.CCN.OB1OCc2cc(Oc3ccccc3)ccc21.OB1OCc2ccc(Oc3ccccc3)cc21
InChIInChI=1S/2C13H11BO3.2C2H7N/c15-14-13-7-6-12(8-10(13)9-16-14)17-11-4-2-1-3-5-11;15-14-13-8-12(7-6-10(13)9-16-14)17-11-4-2-1-3-5-11;2*1-2-3/h2*1-8,15H,9H2;2*2-3H2,1H3
InChIKeyKGRLXIYSZYSLSA-UHFFFAOYSA-N
MW542.25 g/mol
LogP3.32
Rot. Bonds4

About ethanamine;1-hydroxy-5-phenoxy-3H-2,1-benzoxaborole;1-hydroxy-6-phenoxy-3H-2,1-benzoxaborole

ethanamine;1-hydroxy-5-phenoxy-3H-2,1-benzoxaborole;1-hydroxy-6-phenoxy-3H-2,1-benzoxaborole (PubChem CID 159129382) has the molecular formula C30H36B2N2O6 and a molecular weight of 542.25 g/mol. Its IUPAC name is ethanamine;1-hydroxy-5-phenoxy-3H-2,1-benzoxaborole;1-hydroxy-6-phenoxy-3H-2,1-benzoxaborole.

Molecular Properties

Compound Nameethanamine;1-hydroxy-5-phenoxy-3H-2,1-benzoxaborole;1-hydroxy-6-phenoxy-3H-2,1-benzoxaborole
PubChem CID159129382
Molecular FormulaC30H36B2N2O6
Molecular Weight542.25 g/mol
Exact Mass542.28
IUPAC Nameethanamine;1-hydroxy-5-phenoxy-3H-2,1-benzoxaborole;1-hydroxy-6-phenoxy-3H-2,1-benzoxaborole
SMILESCCN.CCN.OB1OCc2cc(Oc3ccccc3)ccc21.OB1OCc2ccc(Oc3ccccc3)cc21
InChIInChI=1S/2C13H11BO3.2C2H7N/c15-14-13-7-6-12(8-10(13)9-16-14)17-11-4-2-1-3-5-11;15-14-13-8-12(7-6-10(13)9-16-14)17-11-4-2-1-3-5-11;2*1-2-3/h2*1-8,15H,9H2;2*2-3H2,1H3
InChIKeyKGRLXIYSZYSLSA-UHFFFAOYSA-N
XLogP3.32
TPSA129.42 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.25
LogP ≤ 53.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethanamine;1-hydroxy-5-phenoxy-3H-2,1-benzoxaborole;1-hydroxy-6-phenoxy-3H-2,1-benzoxaborole with MolForge

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Launch Full Analysis

Related Compounds

1-hydroxy-5-phenoxy-3H-2,1-benzoxaborole
CID 22346826
1-hydroxy-6-(4-methylphenoxy)-3H-2,1-benzoxaborole
CID 70914453
5-(4-fluorophenoxy)-1-hydroxy-3H-2,1-benzoxaborole
CID 44591599
4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzoic acid
CID 25010450
4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]benzamide
CID 71568157
N,N-diethyl-4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzamide
CID 69497501
ethane;1-methyl-5-phenoxy-3H-2,1-benzoxaborole
CID 157341473
4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzonitrile;hydrate
CID 162372196
4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzaldehyde;1-[4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]phenyl]-N-methylmethanamine;methanamine
CID 157428038
ethyl 5-fluoro-4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-methylbenzoate
CID 67568864
ethyl 2-(cyclopentylmethoxy)-4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzoate
CID 162221319
ethane;1-hydroxy-3H-2,1-benzoxaborole
CID 90904169

Frequently Asked Questions

What is the IUPAC name of ethanamine;1-hydroxy-5-phenoxy-3H-2,1-benzoxaborole;1-hydroxy-6-phenoxy-3H-2,1-benzoxaborole?
The IUPAC name of ethanamine;1-hydroxy-5-phenoxy-3H-2,1-benzoxaborole;1-hydroxy-6-phenoxy-3H-2,1-benzoxaborole (CID 159129382) is ethanamine;1-hydroxy-5-phenoxy-3H-2,1-benzoxaborole;1-hydroxy-6-phenoxy-3H-2,1-benzoxaborole.
What is the SMILES notation for ethanamine;1-hydroxy-5-phenoxy-3H-2,1-benzoxaborole;1-hydroxy-6-phenoxy-3H-2,1-benzoxaborole?
The canonical SMILES for ethanamine;1-hydroxy-5-phenoxy-3H-2,1-benzoxaborole;1-hydroxy-6-phenoxy-3H-2,1-benzoxaborole is CCN.CCN.OB1OCc2cc(Oc3ccccc3)ccc21.OB1OCc2ccc(Oc3ccccc3)cc21.
What is the InChIKey of ethanamine;1-hydroxy-5-phenoxy-3H-2,1-benzoxaborole;1-hydroxy-6-phenoxy-3H-2,1-benzoxaborole?
The InChIKey is KGRLXIYSZYSLSA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H11BO3.2C2H7N/c15-14-13-7-6-12(8-10(13)9-16-14)17-11-4-2-1-3-5-11;15-14-13-8-12(7-6-10(13)9-16-14)17-11-4-2-1-3-5-11;2*1-2-3/h2*1-8,15H,9H2;2*2-3H2,1H3.
What are the key properties of ethanamine;1-hydroxy-5-phenoxy-3H-2,1-benzoxaborole;1-hydroxy-6-phenoxy-3H-2,1-benzoxaborole?
ethanamine;1-hydroxy-5-phenoxy-3H-2,1-benzoxaborole;1-hydroxy-6-phenoxy-3H-2,1-benzoxaborole has a molecular weight of 542.25 g/mol, XLogP of 3.32, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethanamine;1-hydroxy-5-phenoxy-3H-2,1-benzoxaborole;1-hydroxy-6-phenoxy-3H-2,1-benzoxaborole is sourced from PubChem (CID 159129382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).