2-[(2-adamantylamino)methyl]-4-pyridin-3-ylphenol

C22H26N2O — CID 45225187

IUPAC2-[(2-adamantylamino)methyl]-4-pyridin-3-ylphenol
SMILESOc1ccc(-c2cccnc2)cc1CNC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C22H26N2O/c25-21-4-3-16(17-2-1-5-23-12-17)11-20(21)13-24-22-18-7-14-6-15(9-18)10-19(22)8-14/h1-5,11-12,14-15,18-19,22,24-25H,6-10,13H2
InChIKeySOKCIOANCFRPAE-UHFFFAOYSA-N
MW334.46 g/mol
LogP4.37
Rot. Bonds4

About 2-[(2-adamantylamino)methyl]-4-pyridin-3-ylphenol

2-[(2-adamantylamino)methyl]-4-pyridin-3-ylphenol (PubChem CID 45225187) has the molecular formula C22H26N2O and a molecular weight of 334.46 g/mol. Its IUPAC name is 2-[(2-adamantylamino)methyl]-4-pyridin-3-ylphenol.

Molecular Properties

Compound Name2-[(2-adamantylamino)methyl]-4-pyridin-3-ylphenol
PubChem CID45225187
Molecular FormulaC22H26N2O
Molecular Weight334.46 g/mol
Exact Mass334.20
IUPAC Name2-[(2-adamantylamino)methyl]-4-pyridin-3-ylphenol
SMILESOc1ccc(-c2cccnc2)cc1CNC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C22H26N2O/c25-21-4-3-16(17-2-1-5-23-12-17)11-20(21)13-24-22-18-7-14-6-15(9-18)10-19(22)8-14/h1-5,11-12,14-15,18-19,22,24-25H,6-10,13H2
InChIKeySOKCIOANCFRPAE-UHFFFAOYSA-N
XLogP4.37
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-adamantylamino)methyl]-4-pyridin-3-ylphenol?
The IUPAC name of 2-[(2-adamantylamino)methyl]-4-pyridin-3-ylphenol (CID 45225187) is 2-[(2-adamantylamino)methyl]-4-pyridin-3-ylphenol.
What is the SMILES notation for 2-[(2-adamantylamino)methyl]-4-pyridin-3-ylphenol?
The canonical SMILES for 2-[(2-adamantylamino)methyl]-4-pyridin-3-ylphenol is Oc1ccc(-c2cccnc2)cc1CNC1C2CC3CC(C2)CC1C3.
What is the InChIKey of 2-[(2-adamantylamino)methyl]-4-pyridin-3-ylphenol?
The InChIKey is SOKCIOANCFRPAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O/c25-21-4-3-16(17-2-1-5-23-12-17)11-20(21)13-24-22-18-7-14-6-15(9-18)10-19(22)8-14/h1-5,11-12,14-15,18-19,22,24-25H,6-10,13H2.
What are the key properties of 2-[(2-adamantylamino)methyl]-4-pyridin-3-ylphenol?
2-[(2-adamantylamino)methyl]-4-pyridin-3-ylphenol has a molecular weight of 334.46 g/mol, XLogP of 4.37, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-adamantylamino)methyl]-4-pyridin-3-ylphenol is sourced from PubChem (CID 45225187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).