N-[1-(1-adamantyl)ethyl]-phenoxyphosphonamidic acid

C18H26NO3P — CID 58600484

IUPACN-[1-(1-adamantyl)ethyl]-phenoxyphosphonamidic acid
SMILESCC(NP(=O)(O)Oc1ccccc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H26NO3P/c1-13(19-23(20,21)22-17-5-3-2-4-6-17)18-10-14-7-15(11-18)9-16(8-14)12-18/h2-6,13-16H,7-12H2,1H3,(H2,19,20,21)
InChIKeyYBPXSIZCCGUUGR-UHFFFAOYSA-N
MW335.38 g/mol
LogP4.36
Rot. Bonds5

About N-[1-(1-adamantyl)ethyl]-phenoxyphosphonamidic acid

N-[1-(1-adamantyl)ethyl]-phenoxyphosphonamidic acid (PubChem CID 58600484) has the molecular formula C18H26NO3P and a molecular weight of 335.38 g/mol. Its IUPAC name is N-[1-(1-adamantyl)ethyl]-phenoxyphosphonamidic acid.

Molecular Properties

Compound NameN-[1-(1-adamantyl)ethyl]-phenoxyphosphonamidic acid
PubChem CID58600484
Molecular FormulaC18H26NO3P
Molecular Weight335.38 g/mol
Exact Mass335.17
IUPAC NameN-[1-(1-adamantyl)ethyl]-phenoxyphosphonamidic acid
SMILESCC(NP(=O)(O)Oc1ccccc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H26NO3P/c1-13(19-23(20,21)22-17-5-3-2-4-6-17)18-10-14-7-15(11-18)9-16(8-14)12-18/h2-6,13-16H,7-12H2,1H3,(H2,19,20,21)
InChIKeyYBPXSIZCCGUUGR-UHFFFAOYSA-N
XLogP4.36
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1-adamantyl)ethyl]-phenoxyphosphonamidic acid?
The IUPAC name of N-[1-(1-adamantyl)ethyl]-phenoxyphosphonamidic acid (CID 58600484) is N-[1-(1-adamantyl)ethyl]-phenoxyphosphonamidic acid.
What is the SMILES notation for N-[1-(1-adamantyl)ethyl]-phenoxyphosphonamidic acid?
The canonical SMILES for N-[1-(1-adamantyl)ethyl]-phenoxyphosphonamidic acid is CC(NP(=O)(O)Oc1ccccc1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[1-(1-adamantyl)ethyl]-phenoxyphosphonamidic acid?
The InChIKey is YBPXSIZCCGUUGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26NO3P/c1-13(19-23(20,21)22-17-5-3-2-4-6-17)18-10-14-7-15(11-18)9-16(8-14)12-18/h2-6,13-16H,7-12H2,1H3,(H2,19,20,21).
What are the key properties of N-[1-(1-adamantyl)ethyl]-phenoxyphosphonamidic acid?
N-[1-(1-adamantyl)ethyl]-phenoxyphosphonamidic acid has a molecular weight of 335.38 g/mol, XLogP of 4.36, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-adamantyl)ethyl]-phenoxyphosphonamidic acid is sourced from PubChem (CID 58600484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).