[bis(hydroxymethylamino)methylamino]methanol;boric acid

C4H16BN3O6 — CID 88619820

IUPAC[bis(hydroxymethylamino)methylamino]methanol;boric acid
SMILESOB(O)O.OCNC(NCO)NCO
InChIInChI=1S/C4H13N3O3.BH3O3/c8-1-5-4(6-2-9)7-3-10;2-1(3)4/h4-10H,1-3H2;2-4H
InChIKeyREZDOIKKYLLWJY-UHFFFAOYSA-N
MW213.00 g/mol
LogP-5.16
Rot. Bonds6

About [bis(hydroxymethylamino)methylamino]methanol;boric acid

[bis(hydroxymethylamino)methylamino]methanol;boric acid (PubChem CID 88619820) has the molecular formula C4H16BN3O6 and a molecular weight of 213.00 g/mol. Its IUPAC name is [bis(hydroxymethylamino)methylamino]methanol;boric acid.

Molecular Properties

Compound Name[bis(hydroxymethylamino)methylamino]methanol;boric acid
PubChem CID88619820
Molecular FormulaC4H16BN3O6
Molecular Weight213.00 g/mol
Exact Mass213.11
IUPAC Name[bis(hydroxymethylamino)methylamino]methanol;boric acid
SMILESOB(O)O.OCNC(NCO)NCO
InChIInChI=1S/C4H13N3O3.BH3O3/c8-1-5-4(6-2-9)7-3-10;2-1(3)4/h4-10H,1-3H2;2-4H
InChIKeyREZDOIKKYLLWJY-UHFFFAOYSA-N
XLogP-5.16
TPSA157.47 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500213.00
LogP ≤ 5-5.16
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

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 [bis(hydroxymethylamino)methylamino]methanol;boric acid?
The IUPAC name of [bis(hydroxymethylamino)methylamino]methanol;boric acid (CID 88619820) is [bis(hydroxymethylamino)methylamino]methanol;boric acid.
What is the SMILES notation for [bis(hydroxymethylamino)methylamino]methanol;boric acid?
The canonical SMILES for [bis(hydroxymethylamino)methylamino]methanol;boric acid is OB(O)O.OCNC(NCO)NCO.
What is the InChIKey of [bis(hydroxymethylamino)methylamino]methanol;boric acid?
The InChIKey is REZDOIKKYLLWJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H13N3O3.BH3O3/c8-1-5-4(6-2-9)7-3-10;2-1(3)4/h4-10H,1-3H2;2-4H.
What are the key properties of [bis(hydroxymethylamino)methylamino]methanol;boric acid?
[bis(hydroxymethylamino)methylamino]methanol;boric acid has a molecular weight of 213.00 g/mol, XLogP of -5.16, 6 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [bis(hydroxymethylamino)methylamino]methanol;boric acid is sourced from PubChem (CID 88619820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).