1-(1-adamantyl)-N-[methoxy(phenoxy)phosphoryl]ethanamine

C19H28NO3P — CID 58600343

IUPAC1-(1-adamantyl)-N-[methoxy(phenoxy)phosphoryl]ethanamine
SMILESCOP(=O)(NC(C)C12CC3CC(CC(C3)C1)C2)Oc1ccccc1
InChIInChI=1S/C19H28NO3P/c1-14(19-11-15-8-16(12-19)10-17(9-15)13-19)20-24(21,22-2)23-18-6-4-3-5-7-18/h3-7,14-17H,8-13H2,1-2H3,(H,20,21)
InChIKeyOUXGNEZPEPZIDN-UHFFFAOYSA-N
MW349.41 g/mol
LogP5.01
Rot. Bonds6

About 1-(1-adamantyl)-N-[methoxy(phenoxy)phosphoryl]ethanamine

1-(1-adamantyl)-N-[methoxy(phenoxy)phosphoryl]ethanamine (PubChem CID 58600343) has the molecular formula C19H28NO3P and a molecular weight of 349.41 g/mol. Its IUPAC name is 1-(1-adamantyl)-N-[methoxy(phenoxy)phosphoryl]ethanamine.

Molecular Properties

Compound Name1-(1-adamantyl)-N-[methoxy(phenoxy)phosphoryl]ethanamine
PubChem CID58600343
Molecular FormulaC19H28NO3P
Molecular Weight349.41 g/mol
Exact Mass349.18
IUPAC Name1-(1-adamantyl)-N-[methoxy(phenoxy)phosphoryl]ethanamine
SMILESCOP(=O)(NC(C)C12CC3CC(CC(C3)C1)C2)Oc1ccccc1
InChIInChI=1S/C19H28NO3P/c1-14(19-11-15-8-16(12-19)10-17(9-15)13-19)20-24(21,22-2)23-18-6-4-3-5-7-18/h3-7,14-17H,8-13H2,1-2H3,(H,20,21)
InChIKeyOUXGNEZPEPZIDN-UHFFFAOYSA-N
XLogP5.01
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.41
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-N-[methoxy(phenoxy)phosphoryl]ethanamine?
The IUPAC name of 1-(1-adamantyl)-N-[methoxy(phenoxy)phosphoryl]ethanamine (CID 58600343) is 1-(1-adamantyl)-N-[methoxy(phenoxy)phosphoryl]ethanamine.
What is the SMILES notation for 1-(1-adamantyl)-N-[methoxy(phenoxy)phosphoryl]ethanamine?
The canonical SMILES for 1-(1-adamantyl)-N-[methoxy(phenoxy)phosphoryl]ethanamine is COP(=O)(NC(C)C12CC3CC(CC(C3)C1)C2)Oc1ccccc1.
What is the InChIKey of 1-(1-adamantyl)-N-[methoxy(phenoxy)phosphoryl]ethanamine?
The InChIKey is OUXGNEZPEPZIDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28NO3P/c1-14(19-11-15-8-16(12-19)10-17(9-15)13-19)20-24(21,22-2)23-18-6-4-3-5-7-18/h3-7,14-17H,8-13H2,1-2H3,(H,20,21).
What are the key properties of 1-(1-adamantyl)-N-[methoxy(phenoxy)phosphoryl]ethanamine?
1-(1-adamantyl)-N-[methoxy(phenoxy)phosphoryl]ethanamine has a molecular weight of 349.41 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-N-[methoxy(phenoxy)phosphoryl]ethanamine is sourced from PubChem (CID 58600343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).