2-(3-phenyl-1-adamantyl)-N-(pyridin-4-ylmethyl)ethanamine

C24H30N2 — CID 69158625

IUPAC2-(3-phenyl-1-adamantyl)-N-(pyridin-4-ylmethyl)ethanamine
SMILESc1ccc(C23CC4CC(CC(CCNCc5ccncc5)(C4)C2)C3)cc1
InChIInChI=1S/C24H30N2/c1-2-4-22(5-3-1)24-15-20-12-21(16-24)14-23(13-20,18-24)8-11-26-17-19-6-9-25-10-7-19/h1-7,9-10,20-21,26H,8,11-18H2
InChIKeyWAYCETWZOSEPJJ-UHFFFAOYSA-N
MW346.52 g/mol
LogP5.10
Rot. Bonds6

About 2-(3-phenyl-1-adamantyl)-N-(pyridin-4-ylmethyl)ethanamine

2-(3-phenyl-1-adamantyl)-N-(pyridin-4-ylmethyl)ethanamine (PubChem CID 69158625) has the molecular formula C24H30N2 and a molecular weight of 346.52 g/mol. Its IUPAC name is 2-(3-phenyl-1-adamantyl)-N-(pyridin-4-ylmethyl)ethanamine.

Molecular Properties

Compound Name2-(3-phenyl-1-adamantyl)-N-(pyridin-4-ylmethyl)ethanamine
PubChem CID69158625
Molecular FormulaC24H30N2
Molecular Weight346.52 g/mol
Exact Mass346.24
IUPAC Name2-(3-phenyl-1-adamantyl)-N-(pyridin-4-ylmethyl)ethanamine
SMILESc1ccc(C23CC4CC(CC(CCNCc5ccncc5)(C4)C2)C3)cc1
InChIInChI=1S/C24H30N2/c1-2-4-22(5-3-1)24-15-20-12-21(16-24)14-23(13-20,18-24)8-11-26-17-19-6-9-25-10-7-19/h1-7,9-10,20-21,26H,8,11-18H2
InChIKeyWAYCETWZOSEPJJ-UHFFFAOYSA-N
XLogP5.10
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.52
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-phenyl-1-adamantyl)-N-(pyridin-4-ylmethyl)ethanamine?
The IUPAC name of 2-(3-phenyl-1-adamantyl)-N-(pyridin-4-ylmethyl)ethanamine (CID 69158625) is 2-(3-phenyl-1-adamantyl)-N-(pyridin-4-ylmethyl)ethanamine.
What is the SMILES notation for 2-(3-phenyl-1-adamantyl)-N-(pyridin-4-ylmethyl)ethanamine?
The canonical SMILES for 2-(3-phenyl-1-adamantyl)-N-(pyridin-4-ylmethyl)ethanamine is c1ccc(C23CC4CC(CC(CCNCc5ccncc5)(C4)C2)C3)cc1.
What is the InChIKey of 2-(3-phenyl-1-adamantyl)-N-(pyridin-4-ylmethyl)ethanamine?
The InChIKey is WAYCETWZOSEPJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2/c1-2-4-22(5-3-1)24-15-20-12-21(16-24)14-23(13-20,18-24)8-11-26-17-19-6-9-25-10-7-19/h1-7,9-10,20-21,26H,8,11-18H2.
What are the key properties of 2-(3-phenyl-1-adamantyl)-N-(pyridin-4-ylmethyl)ethanamine?
2-(3-phenyl-1-adamantyl)-N-(pyridin-4-ylmethyl)ethanamine has a molecular weight of 346.52 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-phenyl-1-adamantyl)-N-(pyridin-4-ylmethyl)ethanamine is sourced from PubChem (CID 69158625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).