1-adamantyl-phenyl-piperidin-1-ylphosphane

C21H30NP — CID 174986647

IUPAC1-adamantyl-phenyl-piperidin-1-ylphosphane
SMILESc1ccc(P(N2CCCCC2)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C21H30NP/c1-3-7-20(8-4-1)23(22-9-5-2-6-10-22)21-14-17-11-18(15-21)13-19(12-17)16-21/h1,3-4,7-8,17-19H,2,5-6,9-16H2
InChIKeyJWUSQNHBHQVNJJ-UHFFFAOYSA-N
MW327.45 g/mol
LogP5.16
Rot. Bonds3

About 1-adamantyl-phenyl-piperidin-1-ylphosphane

1-adamantyl-phenyl-piperidin-1-ylphosphane (PubChem CID 174986647) has the molecular formula C21H30NP and a molecular weight of 327.45 g/mol. Its IUPAC name is 1-adamantyl-phenyl-piperidin-1-ylphosphane.

Molecular Properties

Compound Name1-adamantyl-phenyl-piperidin-1-ylphosphane
PubChem CID174986647
Molecular FormulaC21H30NP
Molecular Weight327.45 g/mol
Exact Mass327.21
IUPAC Name1-adamantyl-phenyl-piperidin-1-ylphosphane
SMILESc1ccc(P(N2CCCCC2)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C21H30NP/c1-3-7-20(8-4-1)23(22-9-5-2-6-10-22)21-14-17-11-18(15-21)13-19(12-17)16-21/h1,3-4,7-8,17-19H,2,5-6,9-16H2
InChIKeyJWUSQNHBHQVNJJ-UHFFFAOYSA-N
XLogP5.16
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.45
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-adamantyl-phenyl-piperidin-1-ylphosphane?
The IUPAC name of 1-adamantyl-phenyl-piperidin-1-ylphosphane (CID 174986647) is 1-adamantyl-phenyl-piperidin-1-ylphosphane.
What is the SMILES notation for 1-adamantyl-phenyl-piperidin-1-ylphosphane?
The canonical SMILES for 1-adamantyl-phenyl-piperidin-1-ylphosphane is c1ccc(P(N2CCCCC2)C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of 1-adamantyl-phenyl-piperidin-1-ylphosphane?
The InChIKey is JWUSQNHBHQVNJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30NP/c1-3-7-20(8-4-1)23(22-9-5-2-6-10-22)21-14-17-11-18(15-21)13-19(12-17)16-21/h1,3-4,7-8,17-19H,2,5-6,9-16H2.
What are the key properties of 1-adamantyl-phenyl-piperidin-1-ylphosphane?
1-adamantyl-phenyl-piperidin-1-ylphosphane has a molecular weight of 327.45 g/mol, XLogP of 5.16, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl-phenyl-piperidin-1-ylphosphane is sourced from PubChem (CID 174986647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).