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

C8H20N2O4 — CID 18004320

IUPAC[4-[bis(hydroxymethyl)amino]butyl-(hydroxymethyl)amino]methanol
SMILESOCN(CO)CCCCN(CO)CO
InChIInChI=1S/C8H20N2O4/c11-5-9(6-12)3-1-2-4-10(7-13)8-14/h11-14H,1-8H2
InChIKeyYGPJAABECZSSSS-UHFFFAOYSA-N
MW208.26 g/mol
LogP-1.83
Rot. Bonds9

About [4-[bis(hydroxymethyl)amino]butyl-(hydroxymethyl)amino]methanol

[4-[bis(hydroxymethyl)amino]butyl-(hydroxymethyl)amino]methanol (PubChem CID 18004320) has the molecular formula C8H20N2O4 and a molecular weight of 208.26 g/mol. Its IUPAC name is [4-[bis(hydroxymethyl)amino]butyl-(hydroxymethyl)amino]methanol.

Molecular Properties

Compound Name[4-[bis(hydroxymethyl)amino]butyl-(hydroxymethyl)amino]methanol
PubChem CID18004320
Molecular FormulaC8H20N2O4
Molecular Weight208.26 g/mol
Exact Mass208.14
IUPAC Name[4-[bis(hydroxymethyl)amino]butyl-(hydroxymethyl)amino]methanol
SMILESOCN(CO)CCCCN(CO)CO
InChIInChI=1S/C8H20N2O4/c11-5-9(6-12)3-1-2-4-10(7-13)8-14/h11-14H,1-8H2
InChIKeyYGPJAABECZSSSS-UHFFFAOYSA-N
XLogP-1.83
TPSA87.40 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[4-[Bis(2-hydroxyethyl)amino]butyl-(2-hydroxyethyl)amino]ethanol
CID 230228
[3-[Bis(hydroxymethyl)amino]butyl-(hydroxymethyl)amino]methanol
CID 20547384
[5-[Bis(hydroxymethyl)amino]pentyl-(hydroxymethyl)amino]methanol
CID 21562130
[3-[Bis(hydroxymethyl)amino]propyl-(hydroxymethyl)amino]methanol
CID 56987256
Hydroxymethyl-[5-[hydroxymethyl(dimethyl)azaniumyl]pentyl]-dimethylazanium
CID 59782516
Tris(hydroxymethyl)-propylazanium hydroxide
CID 88798250
3-[Bis(hydroxymethyl)-methylazaniumyl]propyl-bis(hydroxymethyl)-methylazanium
CID 88868021
Tris(hydroxymethyl)-[3-[tris(hydroxymethyl)azaniumyl]propyl]azanium
CID 89598460
1-[4-[Bis(1-hydroxyethyl)amino]butyl-(1-hydroxyethyl)amino]ethanol
CID 91604376
Tributyl(hydroxymethyl)azanium hydroxide
CID 140292095
[6-[Bis(hydroxymethyl)amino]hexyl-(hydroxymethyl)amino]methanol
CID 141490751
[1-[Bis(hydroxymethyl)amino]butyl-(hydroxymethyl)amino]methanol
CID 150807891

Frequently Asked Questions

What is the IUPAC name of [4-[bis(hydroxymethyl)amino]butyl-(hydroxymethyl)amino]methanol?
The IUPAC name of [4-[bis(hydroxymethyl)amino]butyl-(hydroxymethyl)amino]methanol (CID 18004320) is [4-[bis(hydroxymethyl)amino]butyl-(hydroxymethyl)amino]methanol.
What is the SMILES notation for [4-[bis(hydroxymethyl)amino]butyl-(hydroxymethyl)amino]methanol?
The canonical SMILES for [4-[bis(hydroxymethyl)amino]butyl-(hydroxymethyl)amino]methanol is OCN(CO)CCCCN(CO)CO.
What is the InChIKey of [4-[bis(hydroxymethyl)amino]butyl-(hydroxymethyl)amino]methanol?
The InChIKey is YGPJAABECZSSSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H20N2O4/c11-5-9(6-12)3-1-2-4-10(7-13)8-14/h11-14H,1-8H2.
What are the key properties of [4-[bis(hydroxymethyl)amino]butyl-(hydroxymethyl)amino]methanol?
[4-[bis(hydroxymethyl)amino]butyl-(hydroxymethyl)amino]methanol has a molecular weight of 208.26 g/mol, XLogP of -1.83, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[bis(hydroxymethyl)amino]butyl-(hydroxymethyl)amino]methanol is sourced from PubChem (CID 18004320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).