[3-[bis(hydroxymethyl)amino]propyl-(hydroxymethyl)amino]methanol

C7H18N2O4 — CID 56987256

IUPAC[3-[bis(hydroxymethyl)amino]propyl-(hydroxymethyl)amino]methanol
SMILESOCN(CO)CCCN(CO)CO
InChIInChI=1S/C7H18N2O4/c10-4-8(5-11)2-1-3-9(6-12)7-13/h10-13H,1-7H2
InChIKeyANVIOXSUMCFXCD-UHFFFAOYSA-N
MW194.23 g/mol
LogP-2.22
Rot. Bonds8

About [3-[bis(hydroxymethyl)amino]propyl-(hydroxymethyl)amino]methanol

[3-[bis(hydroxymethyl)amino]propyl-(hydroxymethyl)amino]methanol (PubChem CID 56987256) has the molecular formula C7H18N2O4 and a molecular weight of 194.23 g/mol. Its IUPAC name is [3-[bis(hydroxymethyl)amino]propyl-(hydroxymethyl)amino]methanol.

Molecular Properties

Compound Name[3-[bis(hydroxymethyl)amino]propyl-(hydroxymethyl)amino]methanol
PubChem CID56987256
Molecular FormulaC7H18N2O4
Molecular Weight194.23 g/mol
Exact Mass194.13
IUPAC Name[3-[bis(hydroxymethyl)amino]propyl-(hydroxymethyl)amino]methanol
SMILESOCN(CO)CCCN(CO)CO
InChIInChI=1S/C7H18N2O4/c10-4-8(5-11)2-1-3-9(6-12)7-13/h10-13H,1-7H2
InChIKeyANVIOXSUMCFXCD-UHFFFAOYSA-N
XLogP-2.22
TPSA87.40 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 5-2.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 [3-[bis(hydroxymethyl)amino]propyl-(hydroxymethyl)amino]methanol?
The IUPAC name of [3-[bis(hydroxymethyl)amino]propyl-(hydroxymethyl)amino]methanol (CID 56987256) is [3-[bis(hydroxymethyl)amino]propyl-(hydroxymethyl)amino]methanol.
What is the SMILES notation for [3-[bis(hydroxymethyl)amino]propyl-(hydroxymethyl)amino]methanol?
The canonical SMILES for [3-[bis(hydroxymethyl)amino]propyl-(hydroxymethyl)amino]methanol is OCN(CO)CCCN(CO)CO.
What is the InChIKey of [3-[bis(hydroxymethyl)amino]propyl-(hydroxymethyl)amino]methanol?
The InChIKey is ANVIOXSUMCFXCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H18N2O4/c10-4-8(5-11)2-1-3-9(6-12)7-13/h10-13H,1-7H2.
What are the key properties of [3-[bis(hydroxymethyl)amino]propyl-(hydroxymethyl)amino]methanol?
[3-[bis(hydroxymethyl)amino]propyl-(hydroxymethyl)amino]methanol has a molecular weight of 194.23 g/mol, XLogP of -2.22, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[bis(hydroxymethyl)amino]propyl-(hydroxymethyl)amino]methanol is sourced from PubChem (CID 56987256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).