[[4-(dimethylamino)phenyl]-hydroxymethyl]phosphonic acid

C9H14NO4P — CID 19356884

IUPAC[[4-(dimethylamino)phenyl]-hydroxymethyl]phosphonic acid
SMILESCN(C)c1ccc(C(O)P(=O)(O)O)cc1
InChIInChI=1S/C9H14NO4P/c1-10(2)8-5-3-7(4-6-8)9(11)15(12,13)14/h3-6,9,11H,1-2H3,(H2,12,13,14)
InChIKeyJWGUZAYFVRODRS-UHFFFAOYSA-N
MW231.19 g/mol
LogP0.92
Rot. Bonds3

About [[4-(dimethylamino)phenyl]-hydroxymethyl]phosphonic acid

[[4-(dimethylamino)phenyl]-hydroxymethyl]phosphonic acid (PubChem CID 19356884) has the molecular formula C9H14NO4P and a molecular weight of 231.19 g/mol. Its IUPAC name is [[4-(dimethylamino)phenyl]-hydroxymethyl]phosphonic acid.

Molecular Properties

Compound Name[[4-(dimethylamino)phenyl]-hydroxymethyl]phosphonic acid
PubChem CID19356884
Molecular FormulaC9H14NO4P
Molecular Weight231.19 g/mol
Exact Mass231.07
IUPAC Name[[4-(dimethylamino)phenyl]-hydroxymethyl]phosphonic acid
SMILESCN(C)c1ccc(C(O)P(=O)(O)O)cc1
InChIInChI=1S/C9H14NO4P/c1-10(2)8-5-3-7(4-6-8)9(11)15(12,13)14/h3-6,9,11H,1-2H3,(H2,12,13,14)
InChIKeyJWGUZAYFVRODRS-UHFFFAOYSA-N
XLogP0.92
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.19
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[4-(dimethylamino)phenyl]-hydroxymethyl]phosphonic acid?
The IUPAC name of [[4-(dimethylamino)phenyl]-hydroxymethyl]phosphonic acid (CID 19356884) is [[4-(dimethylamino)phenyl]-hydroxymethyl]phosphonic acid.
What is the SMILES notation for [[4-(dimethylamino)phenyl]-hydroxymethyl]phosphonic acid?
The canonical SMILES for [[4-(dimethylamino)phenyl]-hydroxymethyl]phosphonic acid is CN(C)c1ccc(C(O)P(=O)(O)O)cc1.
What is the InChIKey of [[4-(dimethylamino)phenyl]-hydroxymethyl]phosphonic acid?
The InChIKey is JWGUZAYFVRODRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14NO4P/c1-10(2)8-5-3-7(4-6-8)9(11)15(12,13)14/h3-6,9,11H,1-2H3,(H2,12,13,14).
What are the key properties of [[4-(dimethylamino)phenyl]-hydroxymethyl]phosphonic acid?
[[4-(dimethylamino)phenyl]-hydroxymethyl]phosphonic acid has a molecular weight of 231.19 g/mol, XLogP of 0.92, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-(dimethylamino)phenyl]-hydroxymethyl]phosphonic acid is sourced from PubChem (CID 19356884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).