2-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-4-pyridin-2-ylphenol

C19H23N3O — CID 135908043

IUPAC2-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-4-pyridin-2-ylphenol
SMILESOc1ccc(-c2ccccn2)cc1CNC1CN2CCC1CC2
InChIInChI=1S/C19H23N3O/c23-19-5-4-15(17-3-1-2-8-20-17)11-16(19)12-21-18-13-22-9-6-14(18)7-10-22/h1-5,8,11,14,18,21,23H,6-7,9-10,12-13H2
InChIKeyWEQPVRQMEISUDR-UHFFFAOYSA-N
MW309.41 g/mol
LogP2.64
Rot. Bonds4

About 2-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-4-pyridin-2-ylphenol

2-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-4-pyridin-2-ylphenol (PubChem CID 135908043) has the molecular formula C19H23N3O and a molecular weight of 309.41 g/mol. Its IUPAC name is 2-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-4-pyridin-2-ylphenol.

Molecular Properties

Compound Name2-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-4-pyridin-2-ylphenol
PubChem CID135908043
Molecular FormulaC19H23N3O
Molecular Weight309.41 g/mol
Exact Mass309.18
IUPAC Name2-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-4-pyridin-2-ylphenol
SMILESOc1ccc(-c2ccccn2)cc1CNC1CN2CCC1CC2
InChIInChI=1S/C19H23N3O/c23-19-5-4-15(17-3-1-2-8-20-17)11-16(19)12-21-18-13-22-9-6-14(18)7-10-22/h1-5,8,11,14,18,21,23H,6-7,9-10,12-13H2
InChIKeyWEQPVRQMEISUDR-UHFFFAOYSA-N
XLogP2.64
TPSA48.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[(1-benzylpiperidin-4-yl)amino]methyl]-4-pyridin-2-ylphenol
CID 135971342
2-[(4-phenylpiperidin-1-yl)methyl]-4-pyridin-2-ylphenol
CID 135906345
N-[(2-iodophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 142748266
N-[(2-chlorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride
CID 17158962
2-[[(2R)-2-ethylpiperidin-1-yl]methyl]-4-pyridin-2-ylphenol
CID 135950417
(3R)-N-[[2-(2-methoxyphenoxy)-3-pyridinyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 95228435
N-(1H-benzimidazol-4-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 10377720
(3R)-N-[[2-(3,4-difluorophenoxy)-3-pyridinyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 95193256
N-[(3,4-dichlorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride
CID 17158967
N-[[2-(ethoxymethyl)phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 60924538
N-[(2-methoxy-3-pyridinyl)methyl]-1-azabicyclo[3.2.1]octan-4-amine
CID 105364324
(3R)-N-[(6-chloro-3-pyridinyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 167828703

Frequently Asked Questions

What is the IUPAC name of 2-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-4-pyridin-2-ylphenol?
The IUPAC name of 2-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-4-pyridin-2-ylphenol (CID 135908043) is 2-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-4-pyridin-2-ylphenol.
What is the SMILES notation for 2-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-4-pyridin-2-ylphenol?
The canonical SMILES for 2-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-4-pyridin-2-ylphenol is Oc1ccc(-c2ccccn2)cc1CNC1CN2CCC1CC2.
What is the InChIKey of 2-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-4-pyridin-2-ylphenol?
The InChIKey is WEQPVRQMEISUDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O/c23-19-5-4-15(17-3-1-2-8-20-17)11-16(19)12-21-18-13-22-9-6-14(18)7-10-22/h1-5,8,11,14,18,21,23H,6-7,9-10,12-13H2.
What are the key properties of 2-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-4-pyridin-2-ylphenol?
2-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-4-pyridin-2-ylphenol has a molecular weight of 309.41 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-4-pyridin-2-ylphenol is sourced from PubChem (CID 135908043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).