tris(methylaminomethyl) borate

C6H18BN3O3 — CID 88798483

IUPACtris(methylaminomethyl) borate
SMILESCNCOB(OCNC)OCNC
InChIInChI=1S/C6H18BN3O3/c1-8-4-11-7(12-5-9-2)13-6-10-3/h8-10H,4-6H2,1-3H3
InChIKeyBKUSGJIPYOJWBQ-UHFFFAOYSA-N
MW191.04 g/mol
LogP-1.45
Rot. Bonds9

About tris(methylaminomethyl) borate

tris(methylaminomethyl) borate (PubChem CID 88798483) has the molecular formula C6H18BN3O3 and a molecular weight of 191.04 g/mol. Its IUPAC name is tris(methylaminomethyl) borate.

Molecular Properties

Compound Nametris(methylaminomethyl) borate
PubChem CID88798483
Molecular FormulaC6H18BN3O3
Molecular Weight191.04 g/mol
Exact Mass191.14
IUPAC Nametris(methylaminomethyl) borate
SMILESCNCOB(OCNC)OCNC
InChIInChI=1S/C6H18BN3O3/c1-8-4-11-7(12-5-9-2)13-6-10-3/h8-10H,4-6H2,1-3H3
InChIKeyBKUSGJIPYOJWBQ-UHFFFAOYSA-N
XLogP-1.45
TPSA63.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.04
LogP ≤ 5-1.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tris(methylaminomethyl) borate?
The IUPAC name of tris(methylaminomethyl) borate (CID 88798483) is tris(methylaminomethyl) borate.
What is the SMILES notation for tris(methylaminomethyl) borate?
The canonical SMILES for tris(methylaminomethyl) borate is CNCOB(OCNC)OCNC.
What is the InChIKey of tris(methylaminomethyl) borate?
The InChIKey is BKUSGJIPYOJWBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H18BN3O3/c1-8-4-11-7(12-5-9-2)13-6-10-3/h8-10H,4-6H2,1-3H3.
What are the key properties of tris(methylaminomethyl) borate?
tris(methylaminomethyl) borate has a molecular weight of 191.04 g/mol, XLogP of -1.45, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris(methylaminomethyl) borate is sourced from PubChem (CID 88798483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).