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

C8H20N2O4 — CID 20547384

IUPAC[3-[bis(hydroxymethyl)amino]butyl-(hydroxymethyl)amino]methanol
SMILESCC(CCN(CO)CO)N(CO)CO
InChIInChI=1S/C8H20N2O4/c1-8(10(6-13)7-14)2-3-9(4-11)5-12/h8,11-14H,2-7H2,1H3
InChIKeyXJXRRYNTJSCURA-UHFFFAOYSA-N
MW208.26 g/mol
LogP-1.83
Rot. Bonds8

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

[3-[bis(hydroxymethyl)amino]butyl-(hydroxymethyl)amino]methanol (PubChem CID 20547384) has the molecular formula C8H20N2O4 and a molecular weight of 208.26 g/mol. Its IUPAC name is [3-[bis(hydroxymethyl)amino]butyl-(hydroxymethyl)amino]methanol.

Molecular Properties

Compound Name[3-[bis(hydroxymethyl)amino]butyl-(hydroxymethyl)amino]methanol
PubChem CID20547384
Molecular FormulaC8H20N2O4
Molecular Weight208.26 g/mol
Exact Mass208.14
IUPAC Name[3-[bis(hydroxymethyl)amino]butyl-(hydroxymethyl)amino]methanol
SMILESCC(CCN(CO)CO)N(CO)CO
InChIInChI=1S/C8H20N2O4/c1-8(10(6-13)7-14)2-3-9(4-11)5-12/h8,11-14H,2-7H2,1H3
InChIKeyXJXRRYNTJSCURA-UHFFFAOYSA-N
XLogP-1.83
TPSA87.40 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 5-1.83
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]butyl-(hydroxymethyl)amino]methanol?
The IUPAC name of [3-[bis(hydroxymethyl)amino]butyl-(hydroxymethyl)amino]methanol (CID 20547384) is [3-[bis(hydroxymethyl)amino]butyl-(hydroxymethyl)amino]methanol.
What is the SMILES notation for [3-[bis(hydroxymethyl)amino]butyl-(hydroxymethyl)amino]methanol?
The canonical SMILES for [3-[bis(hydroxymethyl)amino]butyl-(hydroxymethyl)amino]methanol is CC(CCN(CO)CO)N(CO)CO.
What is the InChIKey of [3-[bis(hydroxymethyl)amino]butyl-(hydroxymethyl)amino]methanol?
The InChIKey is XJXRRYNTJSCURA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H20N2O4/c1-8(10(6-13)7-14)2-3-9(4-11)5-12/h8,11-14H,2-7H2,1H3.
What are the key properties of [3-[bis(hydroxymethyl)amino]butyl-(hydroxymethyl)amino]methanol?
[3-[bis(hydroxymethyl)amino]butyl-(hydroxymethyl)amino]methanol has a molecular weight of 208.26 g/mol, XLogP of -1.83, 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]butyl-(hydroxymethyl)amino]methanol is sourced from PubChem (CID 20547384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).