[8-(dimethylamino)naphthalen-1-yl] methyl hydrogen phosphate

C13H16NO4P — CID 90922353

IUPAC[8-(dimethylamino)naphthalen-1-yl] methyl hydrogen phosphate
SMILESCOP(=O)(O)Oc1cccc2cccc(N(C)C)c12
InChIInChI=1S/C13H16NO4P/c1-14(2)11-8-4-6-10-7-5-9-12(13(10)11)18-19(15,16)17-3/h4-9H,1-3H3,(H,15,16)
InChIKeyIUXKGZARWYIBEM-UHFFFAOYSA-N
MW281.25 g/mol
LogP3.03
Rot. Bonds4

About [8-(dimethylamino)naphthalen-1-yl] methyl hydrogen phosphate

[8-(dimethylamino)naphthalen-1-yl] methyl hydrogen phosphate (PubChem CID 90922353) has the molecular formula C13H16NO4P and a molecular weight of 281.25 g/mol. Its IUPAC name is [8-(dimethylamino)naphthalen-1-yl] methyl hydrogen phosphate.

Molecular Properties

Compound Name[8-(dimethylamino)naphthalen-1-yl] methyl hydrogen phosphate
PubChem CID90922353
Molecular FormulaC13H16NO4P
Molecular Weight281.25 g/mol
Exact Mass281.08
IUPAC Name[8-(dimethylamino)naphthalen-1-yl] methyl hydrogen phosphate
SMILESCOP(=O)(O)Oc1cccc2cccc(N(C)C)c12
InChIInChI=1S/C13H16NO4P/c1-14(2)11-8-4-6-10-7-5-9-12(13(10)11)18-19(15,16)17-3/h4-9H,1-3H3,(H,15,16)
InChIKeyIUXKGZARWYIBEM-UHFFFAOYSA-N
XLogP3.03
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.25
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [8-(dimethylamino)naphthalen-1-yl] methyl hydrogen phosphate?
The IUPAC name of [8-(dimethylamino)naphthalen-1-yl] methyl hydrogen phosphate (CID 90922353) is [8-(dimethylamino)naphthalen-1-yl] methyl hydrogen phosphate.
What is the SMILES notation for [8-(dimethylamino)naphthalen-1-yl] methyl hydrogen phosphate?
The canonical SMILES for [8-(dimethylamino)naphthalen-1-yl] methyl hydrogen phosphate is COP(=O)(O)Oc1cccc2cccc(N(C)C)c12.
What is the InChIKey of [8-(dimethylamino)naphthalen-1-yl] methyl hydrogen phosphate?
The InChIKey is IUXKGZARWYIBEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16NO4P/c1-14(2)11-8-4-6-10-7-5-9-12(13(10)11)18-19(15,16)17-3/h4-9H,1-3H3,(H,15,16).
What are the key properties of [8-(dimethylamino)naphthalen-1-yl] methyl hydrogen phosphate?
[8-(dimethylamino)naphthalen-1-yl] methyl hydrogen phosphate has a molecular weight of 281.25 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(dimethylamino)naphthalen-1-yl] methyl hydrogen phosphate is sourced from PubChem (CID 90922353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).