1-[bis(2-hydroxyethyl)amino]pentane-1,3,5-triol

C9H21NO5 — CID 87694532

IUPAC1-[bis(2-hydroxyethyl)amino]pentane-1,3,5-triol
SMILESOCCC(O)CC(O)N(CCO)CCO
InChIInChI=1S/C9H21NO5/c11-4-1-8(14)7-9(15)10(2-5-12)3-6-13/h8-9,11-15H,1-7H2
InChIKeyGNCBZMVHCJUZSV-UHFFFAOYSA-N
MW223.27 g/mol
LogP-2.28
Rot. Bonds9

About 1-[bis(2-hydroxyethyl)amino]pentane-1,3,5-triol

1-[bis(2-hydroxyethyl)amino]pentane-1,3,5-triol (PubChem CID 87694532) has the molecular formula C9H21NO5 and a molecular weight of 223.27 g/mol. Its IUPAC name is 1-[bis(2-hydroxyethyl)amino]pentane-1,3,5-triol.

Molecular Properties

Compound Name1-[bis(2-hydroxyethyl)amino]pentane-1,3,5-triol
PubChem CID87694532
Molecular FormulaC9H21NO5
Molecular Weight223.27 g/mol
Exact Mass223.14
IUPAC Name1-[bis(2-hydroxyethyl)amino]pentane-1,3,5-triol
SMILESOCCC(O)CC(O)N(CCO)CCO
InChIInChI=1S/C9H21NO5/c11-4-1-8(14)7-9(15)10(2-5-12)3-6-13/h8-9,11-15H,1-7H2
InChIKeyGNCBZMVHCJUZSV-UHFFFAOYSA-N
XLogP-2.28
TPSA104.39 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 5-2.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

5-[3,5-dihydroxypentyl(methyl)amino]pentane-1,3-diol
CID 171541613
5,5-dimethoxypentane-1,3-diol
CID 57301339
6-methylheptane-1,3,5,6-tetrol
CID 91355197
5-(diethylamino)pentane-1,3-diol
CID 87982279
2-(dimethylamino)ethanol;heptane-1,3-diol
CID 174958117
CID 173344063
CID 173344063
(3R)-4-chlorobutane-1,3-diol
CID 7021080
hexane-1,1,4,6-tetrol
CID 56633159
2-[2-hydroxyethyl(pentan-2-yl)amino]ethanol
CID 107886008
5-[methyl(methylsulfanyl)amino]pentane-1,3-diol
CID 123543844
(3R,5S)-dec-8-ene-1,3,5-triol
CID 57253187
1-[1,2-dihydroxyethyl(2-hydroxyethyl)amino]ethane-1,2-diol
CID 175287587

Frequently Asked Questions

What is the IUPAC name of 1-[bis(2-hydroxyethyl)amino]pentane-1,3,5-triol?
The IUPAC name of 1-[bis(2-hydroxyethyl)amino]pentane-1,3,5-triol (CID 87694532) is 1-[bis(2-hydroxyethyl)amino]pentane-1,3,5-triol.
What is the SMILES notation for 1-[bis(2-hydroxyethyl)amino]pentane-1,3,5-triol?
The canonical SMILES for 1-[bis(2-hydroxyethyl)amino]pentane-1,3,5-triol is OCCC(O)CC(O)N(CCO)CCO.
What is the InChIKey of 1-[bis(2-hydroxyethyl)amino]pentane-1,3,5-triol?
The InChIKey is GNCBZMVHCJUZSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21NO5/c11-4-1-8(14)7-9(15)10(2-5-12)3-6-13/h8-9,11-15H,1-7H2.
What are the key properties of 1-[bis(2-hydroxyethyl)amino]pentane-1,3,5-triol?
1-[bis(2-hydroxyethyl)amino]pentane-1,3,5-triol has a molecular weight of 223.27 g/mol, XLogP of -2.28, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(2-hydroxyethyl)amino]pentane-1,3,5-triol is sourced from PubChem (CID 87694532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).