[bis(hydroxymethylamino)methylamino]methyl acetate

C6H15N3O4 — CID 53487808

IUPAC[bis(hydroxymethylamino)methylamino]methyl acetate
SMILESCC(=O)OCNC(NCO)NCO
InChIInChI=1S/C6H15N3O4/c1-5(12)13-4-9-6(7-2-10)8-3-11/h6-11H,2-4H2,1H3
InChIKeyJWGDFRHBKGBQJU-UHFFFAOYSA-N
MW193.20 g/mol
LogP-2.54
Rot. Bonds7

About [bis(hydroxymethylamino)methylamino]methyl acetate

[bis(hydroxymethylamino)methylamino]methyl acetate (PubChem CID 53487808) has the molecular formula C6H15N3O4 and a molecular weight of 193.20 g/mol. Its IUPAC name is [bis(hydroxymethylamino)methylamino]methyl acetate.

Molecular Properties

Compound Name[bis(hydroxymethylamino)methylamino]methyl acetate
PubChem CID53487808
Molecular FormulaC6H15N3O4
Molecular Weight193.20 g/mol
Exact Mass193.11
IUPAC Name[bis(hydroxymethylamino)methylamino]methyl acetate
SMILESCC(=O)OCNC(NCO)NCO
InChIInChI=1S/C6H15N3O4/c1-5(12)13-4-9-6(7-2-10)8-3-11/h6-11H,2-4H2,1H3
InChIKeyJWGDFRHBKGBQJU-UHFFFAOYSA-N
XLogP-2.54
TPSA102.85 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.20
LogP ≤ 5-2.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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]methyl acetate?
The IUPAC name of [bis(hydroxymethylamino)methylamino]methyl acetate (CID 53487808) is [bis(hydroxymethylamino)methylamino]methyl acetate.
What is the SMILES notation for [bis(hydroxymethylamino)methylamino]methyl acetate?
The canonical SMILES for [bis(hydroxymethylamino)methylamino]methyl acetate is CC(=O)OCNC(NCO)NCO.
What is the InChIKey of [bis(hydroxymethylamino)methylamino]methyl acetate?
The InChIKey is JWGDFRHBKGBQJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15N3O4/c1-5(12)13-4-9-6(7-2-10)8-3-11/h6-11H,2-4H2,1H3.
What are the key properties of [bis(hydroxymethylamino)methylamino]methyl acetate?
[bis(hydroxymethylamino)methylamino]methyl acetate has a molecular weight of 193.20 g/mol, XLogP of -2.54, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [bis(hydroxymethylamino)methylamino]methyl acetate is sourced from PubChem (CID 53487808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).