2-(diethylamino)ethanol;[[dihydroxy(methylidene)-λ5-phosphanyl]methyl-(phosphonomethyl)amino]methylphosphonic acid;[1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]phosphonic acid;2-phenoxyethyl dihydrogen phosphate

C21H50N2O20P6 — CID 164949865

IUPAC2-(diethylamino)ethanol;[[dihydroxy(methylidene)-λ5-phosphanyl]methyl-(phosphonomethyl)amino]methylphosphonic acid;[1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]phosphonic acid;2-phenoxyethyl dihydrogen phosphate
SMILESC=P(O)(O)CN(CP(=O)(O)O)CP(=O)(O)O.CC(O)(P(C)(=O)O)P(=O)(O)O.CCN(CC)CCO.O=P(O)(O)OCCOc1ccccc1
InChIInChI=1S/C8H11O5P.C6H15NO.C4H14NO8P3.C3H10O6P2/c9-14(10,11)13-7-6-12-8-4-2-1-3-5-8;1-3-7(4-2)5-6-8;1-14(6,7)2-5(3-15(8,9)10)4-16(11,12)13;1-3(4,10(2,5)6)11(7,8)9/h1-5H,6-7H2,(H2,9,10,11);8H,3-6H2,1-2H3;6-7H,1-4H2,(H2,8,9,10)(H2,11,12,13);4H,1-2H3,(H,5,6)(H2,7,8,9)
InChIKeyAJLYNVQTGWXZEV-UHFFFAOYSA-N
MW836.47 g/mol
LogP0.01
Rot. Bonds17

About 2-(diethylamino)ethanol;[[dihydroxy(methylidene)-λ5-phosphanyl]methyl-(phosphonomethyl)amino]methylphosphonic acid;[1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]phosphonic acid;2-phenoxyethyl dihydrogen phosphate

2-(diethylamino)ethanol;[[dihydroxy(methylidene)-λ5-phosphanyl]methyl-(phosphonomethyl)amino]methylphosphonic acid;[1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]phosphonic acid;2-phenoxyethyl dihydrogen phosphate (PubChem CID 164949865) has the molecular formula C21H50N2O20P6 and a molecular weight of 836.47 g/mol. Its IUPAC name is 2-(diethylamino)ethanol;[[dihydroxy(methylidene)-λ5-phosphanyl]methyl-(phosphonomethyl)amino]methylphosphonic acid;[1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]phosphonic acid;2-phenoxyethyl dihydrogen phosphate.

Molecular Properties

Compound Name2-(diethylamino)ethanol;[[dihydroxy(methylidene)-λ5-phosphanyl]methyl-(phosphonomethyl)amino]methylphosphonic acid;[1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]phosphonic acid;2-phenoxyethyl dihydrogen phosphate
PubChem CID164949865
Molecular FormulaC21H50N2O20P6
Molecular Weight836.47 g/mol
Exact Mass836.14
IUPAC Name2-(diethylamino)ethanol;[[dihydroxy(methylidene)-λ5-phosphanyl]methyl-(phosphonomethyl)amino]methylphosphonic acid;[1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]phosphonic acid;2-phenoxyethyl dihydrogen phosphate
SMILESC=P(O)(O)CN(CP(=O)(O)O)CP(=O)(O)O.CC(O)(P(C)(=O)O)P(=O)(O)O.CCN(CC)CCO.O=P(O)(O)OCCOc1ccccc1
InChIInChI=1S/C8H11O5P.C6H15NO.C4H14NO8P3.C3H10O6P2/c9-14(10,11)13-7-6-12-8-4-2-1-3-5-8;1-3-7(4-2)5-6-8;1-14(6,7)2-5(3-15(8,9)10)4-16(11,12)13;1-3(4,10(2,5)6)11(7,8)9/h1-5H,6-7H2,(H2,9,10,11);8H,3-6H2,1-2H3;6-7H,1-4H2,(H2,8,9,10)(H2,11,12,13);4H,1-2H3,(H,5,6)(H2,7,8,9)
InChIKeyAJLYNVQTGWXZEV-UHFFFAOYSA-N
XLogP0.01
TPSA373.28 Ų
H-Bond Donors13
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500836.47
LogP ≤ 50.01
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

[3-[ethyl(3-phenoxypropyl)amino]-1-hydroxy-1-phosphonopropyl]phosphonic acid
CID 11784267
cumene;2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-phenoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl dihydrogen phosphate
CID 160847219
[4-[3-[ethyl(2-hydroxyethyl)amino]propoxy]phenyl]-phenylmethanone
CID 58184911
2-[hydroxy(2-phenoxyethoxy)phosphoryl]oxyethyl-trimethylazanium
CID 10881215
2-[4-(2,4-dimethylpentan-2-yl)phenoxy]ethyl dihydrogen phosphate
CID 59167306
2-(2-hydroxyethylamino)ethanol;2-phenoxyethyl phosphate
CID 21125272
2-[4-[9-[4-(2-hydroxyethoxy)phenyl]fluoren-9-yl]phenoxy]ethyl dihydrogen phosphate
CID 71033273
2-[ethyl-[2-(4-propoxyphenoxy)ethyl]amino]ethanol
CID 60685463
2-[4-[2-(diethylamino)ethoxy]phenyl]-1-(4-methoxyphenyl)-1-phenylethanol
CID 21128725
2-[4-[(Z)-1,2-diphenylprop-1-enyl]phenoxy]-N,N-diethylethanamine
CID 145071342
2-phenoxyethyl phosphono tetradecyl phosphate
CID 174879807
3-methyl-1-phenoxypentan-3-ol
CID 139819683

Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)ethanol;[[dihydroxy(methylidene)-λ5-phosphanyl]methyl-(phosphonomethyl)amino]methylphosphonic acid;[1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]phosphonic acid;2-phenoxyethyl dihydrogen phosphate?
The IUPAC name of 2-(diethylamino)ethanol;[[dihydroxy(methylidene)-λ5-phosphanyl]methyl-(phosphonomethyl)amino]methylphosphonic acid;[1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]phosphonic acid;2-phenoxyethyl dihydrogen phosphate (CID 164949865) is 2-(diethylamino)ethanol;[[dihydroxy(methylidene)-λ5-phosphanyl]methyl-(phosphonomethyl)amino]methylphosphonic acid;[1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]phosphonic acid;2-phenoxyethyl dihydrogen phosphate.
What is the SMILES notation for 2-(diethylamino)ethanol;[[dihydroxy(methylidene)-λ5-phosphanyl]methyl-(phosphonomethyl)amino]methylphosphonic acid;[1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]phosphonic acid;2-phenoxyethyl dihydrogen phosphate?
The canonical SMILES for 2-(diethylamino)ethanol;[[dihydroxy(methylidene)-λ5-phosphanyl]methyl-(phosphonomethyl)amino]methylphosphonic acid;[1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]phosphonic acid;2-phenoxyethyl dihydrogen phosphate is C=P(O)(O)CN(CP(=O)(O)O)CP(=O)(O)O.CC(O)(P(C)(=O)O)P(=O)(O)O.CCN(CC)CCO.O=P(O)(O)OCCOc1ccccc1.
What is the InChIKey of 2-(diethylamino)ethanol;[[dihydroxy(methylidene)-λ5-phosphanyl]methyl-(phosphonomethyl)amino]methylphosphonic acid;[1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]phosphonic acid;2-phenoxyethyl dihydrogen phosphate?
The InChIKey is AJLYNVQTGWXZEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11O5P.C6H15NO.C4H14NO8P3.C3H10O6P2/c9-14(10,11)13-7-6-12-8-4-2-1-3-5-8;1-3-7(4-2)5-6-8;1-14(6,7)2-5(3-15(8,9)10)4-16(11,12)13;1-3(4,10(2,5)6)11(7,8)9/h1-5H,6-7H2,(H2,9,10,11);8H,3-6H2,1-2H3;6-7H,1-4H2,(H2,8,9,10)(H2,11,12,13);4H,1-2H3,(H,5,6)(H2,7,8,9).
What are the key properties of 2-(diethylamino)ethanol;[[dihydroxy(methylidene)-λ5-phosphanyl]methyl-(phosphonomethyl)amino]methylphosphonic acid;[1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]phosphonic acid;2-phenoxyethyl dihydrogen phosphate?
2-(diethylamino)ethanol;[[dihydroxy(methylidene)-λ5-phosphanyl]methyl-(phosphonomethyl)amino]methylphosphonic acid;[1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]phosphonic acid;2-phenoxyethyl dihydrogen phosphate has a molecular weight of 836.47 g/mol, XLogP of 0.01, 17 rotatable bonds, 13 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)ethanol;[[dihydroxy(methylidene)-λ5-phosphanyl]methyl-(phosphonomethyl)amino]methylphosphonic acid;[1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]phosphonic acid;2-phenoxyethyl dihydrogen phosphate is sourced from PubChem (CID 164949865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).