2-[bis(2-hydroxyethyl)amino]ethanol;bis(2-methoxyphenyl) hydrogen phosphate

C20H30NO9P — CID 134108945

IUPAC2-[bis(2-hydroxyethyl)amino]ethanol;bis(2-methoxyphenyl) hydrogen phosphate
SMILESCOc1ccccc1OP(=O)(O)Oc1ccccc1OC.OCCN(CCO)CCO
InChIInChI=1S/C14H15O6P.C6H15NO3/c1-17-11-7-3-5-9-13(11)19-21(15,16)20-14-10-6-4-8-12(14)18-2;8-4-1-7(2-5-9)3-6-10/h3-10H,1-2H3,(H,15,16);8-10H,1-6H2
InChIKeyUSJKCGAJTXETCC-UHFFFAOYSA-N
MW459.43 g/mol
LogP1.53
Rot. Bonds12

About 2-[bis(2-hydroxyethyl)amino]ethanol;bis(2-methoxyphenyl) hydrogen phosphate

2-[bis(2-hydroxyethyl)amino]ethanol;bis(2-methoxyphenyl) hydrogen phosphate (PubChem CID 134108945) has the molecular formula C20H30NO9P and a molecular weight of 459.43 g/mol. Its IUPAC name is 2-[bis(2-hydroxyethyl)amino]ethanol;bis(2-methoxyphenyl) hydrogen phosphate.

Molecular Properties

Compound Name2-[bis(2-hydroxyethyl)amino]ethanol;bis(2-methoxyphenyl) hydrogen phosphate
PubChem CID134108945
Molecular FormulaC20H30NO9P
Molecular Weight459.43 g/mol
Exact Mass459.17
IUPAC Name2-[bis(2-hydroxyethyl)amino]ethanol;bis(2-methoxyphenyl) hydrogen phosphate
SMILESCOc1ccccc1OP(=O)(O)Oc1ccccc1OC.OCCN(CCO)CCO
InChIInChI=1S/C14H15O6P.C6H15NO3/c1-17-11-7-3-5-9-13(11)19-21(15,16)20-14-10-6-4-8-12(14)18-2;8-4-1-7(2-5-9)3-6-10/h3-10H,1-2H3,(H,15,16);8-10H,1-6H2
InChIKeyUSJKCGAJTXETCC-UHFFFAOYSA-N
XLogP1.53
TPSA138.15 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.43
LogP ≤ 51.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-[2-methoxyethyl-[2-(2-methoxyphenoxy)ethyl]amino]ethanol
CID 115613810
chloro-(2-methoxyphenoxy)phosphinic acid
CID 88749959
2-[bis(2-hydroxyethyl)amino]-N-(2-methoxyphenyl)acetamide
CID 18870897
N-(2-hydroxyethyl)-2-(2-methoxyphenoxy)-N-propylacetamide
CID 60655941
2-[bis(2-hydroxyethyl)amino]ethanol;methylphosphonic acid
CID 160646043
1-[2-[2-[2-hydroxyethyl(2-methoxyethyl)amino]ethoxy]phenyl]ethanone
CID 115613776
2-[(2-methoxyphenyl)methyl-prop-2-enylamino]ethanol
CID 115610796
[2-(hydroxymethyl)-6-methoxyphenyl] dihydrogen phosphate
CID 23585992
2-hydroxyethyl (2-hydroxyphenyl) hydrogen phosphate
CID 139450592
bis(2-methoxyphenoxy)phosphorylmethanamine;hydrate;hydrochloride
CID 88640951
2-[(2-methoxyphenyl)methyl-(2-phenylethyl)amino]ethanol
CID 110932203
methyl (2-phenylphenyl) hydrogen phosphate
CID 142726316

Frequently Asked Questions

What is the IUPAC name of 2-[bis(2-hydroxyethyl)amino]ethanol;bis(2-methoxyphenyl) hydrogen phosphate?
The IUPAC name of 2-[bis(2-hydroxyethyl)amino]ethanol;bis(2-methoxyphenyl) hydrogen phosphate (CID 134108945) is 2-[bis(2-hydroxyethyl)amino]ethanol;bis(2-methoxyphenyl) hydrogen phosphate.
What is the SMILES notation for 2-[bis(2-hydroxyethyl)amino]ethanol;bis(2-methoxyphenyl) hydrogen phosphate?
The canonical SMILES for 2-[bis(2-hydroxyethyl)amino]ethanol;bis(2-methoxyphenyl) hydrogen phosphate is COc1ccccc1OP(=O)(O)Oc1ccccc1OC.OCCN(CCO)CCO.
What is the InChIKey of 2-[bis(2-hydroxyethyl)amino]ethanol;bis(2-methoxyphenyl) hydrogen phosphate?
The InChIKey is USJKCGAJTXETCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15O6P.C6H15NO3/c1-17-11-7-3-5-9-13(11)19-21(15,16)20-14-10-6-4-8-12(14)18-2;8-4-1-7(2-5-9)3-6-10/h3-10H,1-2H3,(H,15,16);8-10H,1-6H2.
What are the key properties of 2-[bis(2-hydroxyethyl)amino]ethanol;bis(2-methoxyphenyl) hydrogen phosphate?
2-[bis(2-hydroxyethyl)amino]ethanol;bis(2-methoxyphenyl) hydrogen phosphate has a molecular weight of 459.43 g/mol, XLogP of 1.53, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2-hydroxyethyl)amino]ethanol;bis(2-methoxyphenyl) hydrogen phosphate is sourced from PubChem (CID 134108945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).