[[2-ethyl-6-hydroxy-4-(hydroxymethyl)phenyl]methyl-propylamino]methylphosphonic acid

C14H24NO5P — CID 123193541

IUPAC[[2-ethyl-6-hydroxy-4-(hydroxymethyl)phenyl]methyl-propylamino]methylphosphonic acid
SMILESCCCN(Cc1c(O)cc(CO)cc1CC)CP(=O)(O)O
InChIInChI=1S/C14H24NO5P/c1-3-5-15(10-21(18,19)20)8-13-12(4-2)6-11(9-16)7-14(13)17/h6-7,16-17H,3-5,8-10H2,1-2H3,(H2,18,19,20)
InChIKeyJSYFETHXQGEAHD-UHFFFAOYSA-N
MW317.32 g/mol
LogP1.79
Rot. Bonds8

About [[2-ethyl-6-hydroxy-4-(hydroxymethyl)phenyl]methyl-propylamino]methylphosphonic acid

[[2-ethyl-6-hydroxy-4-(hydroxymethyl)phenyl]methyl-propylamino]methylphosphonic acid (PubChem CID 123193541) has the molecular formula C14H24NO5P and a molecular weight of 317.32 g/mol. Its IUPAC name is [[2-ethyl-6-hydroxy-4-(hydroxymethyl)phenyl]methyl-propylamino]methylphosphonic acid.

Molecular Properties

Compound Name[[2-ethyl-6-hydroxy-4-(hydroxymethyl)phenyl]methyl-propylamino]methylphosphonic acid
PubChem CID123193541
Molecular FormulaC14H24NO5P
Molecular Weight317.32 g/mol
Exact Mass317.14
IUPAC Name[[2-ethyl-6-hydroxy-4-(hydroxymethyl)phenyl]methyl-propylamino]methylphosphonic acid
SMILESCCCN(Cc1c(O)cc(CO)cc1CC)CP(=O)(O)O
InChIInChI=1S/C14H24NO5P/c1-3-5-15(10-21(18,19)20)8-13-12(4-2)6-11(9-16)7-14(13)17/h6-7,16-17H,3-5,8-10H2,1-2H3,(H2,18,19,20)
InChIKeyJSYFETHXQGEAHD-UHFFFAOYSA-N
XLogP1.79
TPSA101.23 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 51.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-(Diethylaminomethyl)-3,6-dimethylphenol
CID 246662
Phenol, 4,5-dimethyl-2-(morpholinomethyl)-
CID 3042748
Phenol, 3,5-dimethyl-2-(piperidinomethyl)-
CID 3051927
2-[(Dimethylamino)methyl]-3,6-dimethylphenol
CID 247905
2-[(Dimethylamino)methyl]-4,5-dimethylphenol
CID 10856063
2-(Diethylaminomethyl)-5-(8-hydroxyoctyl)phenol
CID 168273089
2-[[Benzyl(methyl)amino]methyl]-5-(8-hydroxyoctyl)phenol
CID 168285853
4-(Diethylaminomethyl)-2,5-dimethylphenol
CID 585129
2-[(Dimethylamino)methyl]-3,5-dimethylphenol
CID 542020
2,5-bis[(dimethylamino)methyl]-4-[(2S)-pentan-2-yl]phenol
CID 155536283
5-(8-Hydroxyoctyl)-2-(pyrrolidin-1-ylmethyl)phenol
CID 168289489
4-[(Dimethylamino)methyl]-2,5-dimethylphenol
CID 170640

Frequently Asked Questions

What is the IUPAC name of [[2-ethyl-6-hydroxy-4-(hydroxymethyl)phenyl]methyl-propylamino]methylphosphonic acid?
The IUPAC name of [[2-ethyl-6-hydroxy-4-(hydroxymethyl)phenyl]methyl-propylamino]methylphosphonic acid (CID 123193541) is [[2-ethyl-6-hydroxy-4-(hydroxymethyl)phenyl]methyl-propylamino]methylphosphonic acid.
What is the SMILES notation for [[2-ethyl-6-hydroxy-4-(hydroxymethyl)phenyl]methyl-propylamino]methylphosphonic acid?
The canonical SMILES for [[2-ethyl-6-hydroxy-4-(hydroxymethyl)phenyl]methyl-propylamino]methylphosphonic acid is CCCN(Cc1c(O)cc(CO)cc1CC)CP(=O)(O)O.
What is the InChIKey of [[2-ethyl-6-hydroxy-4-(hydroxymethyl)phenyl]methyl-propylamino]methylphosphonic acid?
The InChIKey is JSYFETHXQGEAHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24NO5P/c1-3-5-15(10-21(18,19)20)8-13-12(4-2)6-11(9-16)7-14(13)17/h6-7,16-17H,3-5,8-10H2,1-2H3,(H2,18,19,20).
What are the key properties of [[2-ethyl-6-hydroxy-4-(hydroxymethyl)phenyl]methyl-propylamino]methylphosphonic acid?
[[2-ethyl-6-hydroxy-4-(hydroxymethyl)phenyl]methyl-propylamino]methylphosphonic acid has a molecular weight of 317.32 g/mol, XLogP of 1.79, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-ethyl-6-hydroxy-4-(hydroxymethyl)phenyl]methyl-propylamino]methylphosphonic acid is sourced from PubChem (CID 123193541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).