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

C8H20N2O4 — CID 150807891

IUPAC[1-[bis(hydroxymethyl)amino]butyl-(hydroxymethyl)amino]methanol
SMILESCCCC(N(CO)CO)N(CO)CO
InChIInChI=1S/C8H20N2O4/c1-2-3-8(9(4-11)5-12)10(6-13)7-14/h8,11-14H,2-7H2,1H3
InChIKeyKHGIXYFOHJHBHI-UHFFFAOYSA-N
MW208.26 g/mol
LogP-1.48
Rot. Bonds8

About [1-[bis(hydroxymethyl)amino]butyl-(hydroxymethyl)amino]methanol

[1-[bis(hydroxymethyl)amino]butyl-(hydroxymethyl)amino]methanol (PubChem CID 150807891) has the molecular formula C8H20N2O4 and a molecular weight of 208.26 g/mol. Its IUPAC name is [1-[bis(hydroxymethyl)amino]butyl-(hydroxymethyl)amino]methanol.

Molecular Properties

Compound Name[1-[bis(hydroxymethyl)amino]butyl-(hydroxymethyl)amino]methanol
PubChem CID150807891
Molecular FormulaC8H20N2O4
Molecular Weight208.26 g/mol
Exact Mass208.14
IUPAC Name[1-[bis(hydroxymethyl)amino]butyl-(hydroxymethyl)amino]methanol
SMILESCCCC(N(CO)CO)N(CO)CO
InChIInChI=1S/C8H20N2O4/c1-2-3-8(9(4-11)5-12)10(6-13)7-14/h8,11-14H,2-7H2,1H3
InChIKeyKHGIXYFOHJHBHI-UHFFFAOYSA-N
XLogP-1.48
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 ≤ 5-1.48
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 [1-[bis(hydroxymethyl)amino]butyl-(hydroxymethyl)amino]methanol?
The IUPAC name of [1-[bis(hydroxymethyl)amino]butyl-(hydroxymethyl)amino]methanol (CID 150807891) is [1-[bis(hydroxymethyl)amino]butyl-(hydroxymethyl)amino]methanol.
What is the SMILES notation for [1-[bis(hydroxymethyl)amino]butyl-(hydroxymethyl)amino]methanol?
The canonical SMILES for [1-[bis(hydroxymethyl)amino]butyl-(hydroxymethyl)amino]methanol is CCCC(N(CO)CO)N(CO)CO.
What is the InChIKey of [1-[bis(hydroxymethyl)amino]butyl-(hydroxymethyl)amino]methanol?
The InChIKey is KHGIXYFOHJHBHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H20N2O4/c1-2-3-8(9(4-11)5-12)10(6-13)7-14/h8,11-14H,2-7H2,1H3.
What are the key properties of [1-[bis(hydroxymethyl)amino]butyl-(hydroxymethyl)amino]methanol?
[1-[bis(hydroxymethyl)amino]butyl-(hydroxymethyl)amino]methanol has a molecular weight of 208.26 g/mol, XLogP of -1.48, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[bis(hydroxymethyl)amino]butyl-(hydroxymethyl)amino]methanol is sourced from PubChem (CID 150807891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).