4-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]-2-methoxybenzonitrile

C16H20N2O2 — CID 106788235

IUPAC4-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]-2-methoxybenzonitrile
SMILESCOc1cc(CN2C3CCC2CC(O)C3)ccc1C#N
InChIInChI=1S/C16H20N2O2/c1-20-16-6-11(2-3-12(16)9-17)10-18-13-4-5-14(18)8-15(19)7-13/h2-3,6,13-15,19H,4-5,7-8,10H2,1H3
InChIKeyWFRHBJBCOIUNKK-UHFFFAOYSA-N
MW272.35 g/mol
LogP2.05
Rot. Bonds3

About 4-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]-2-methoxybenzonitrile

4-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]-2-methoxybenzonitrile (PubChem CID 106788235) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 4-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name4-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]-2-methoxybenzonitrile
PubChem CID106788235
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name4-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]-2-methoxybenzonitrile
SMILESCOc1cc(CN2C3CCC2CC(O)C3)ccc1C#N
InChIInChI=1S/C16H20N2O2/c1-20-16-6-11(2-3-12(16)9-17)10-18-13-4-5-14(18)8-15(19)7-13/h2-3,6,13-15,19H,4-5,7-8,10H2,1H3
InChIKeyWFRHBJBCOIUNKK-UHFFFAOYSA-N
XLogP2.05
TPSA56.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]-2-methoxybenzonitrile
CID 65344235
4-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]-2-methoxybenzenecarboximidamide
CID 106790876
4-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-2-methoxybenzonitrile
CID 106788307
4-[(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)methyl]-2-methoxybenzonitrile
CID 106788312
2-methoxy-4-[[2-(2-oxopropyl)pyrrolidin-1-yl]methyl]benzonitrile
CID 106789234
1-[(4-cyano-3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 106792477
4-[(3-aminopyrrolidin-1-yl)methyl]-2-methoxybenzonitrile
CID 106792748
4-[[(3-hydroxycyclopentyl)methylamino]methyl]-2-methoxybenzonitrile
CID 106129848
2-methoxy-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzonitrile
CID 106788215
4-[[4-(2-hydroxyethoxy)piperidin-1-yl]methyl]-2-methoxybenzonitrile
CID 106788298
4-[[(2S,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]-2-methoxybenzonitrile
CID 129350986
8-[(5-amino-2-methoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 63764113

Frequently Asked Questions

What is the IUPAC name of 4-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]-2-methoxybenzonitrile?
The IUPAC name of 4-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]-2-methoxybenzonitrile (CID 106788235) is 4-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]-2-methoxybenzonitrile.
What is the SMILES notation for 4-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]-2-methoxybenzonitrile?
The canonical SMILES for 4-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]-2-methoxybenzonitrile is COc1cc(CN2C3CCC2CC(O)C3)ccc1C#N.
What is the InChIKey of 4-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]-2-methoxybenzonitrile?
The InChIKey is WFRHBJBCOIUNKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-20-16-6-11(2-3-12(16)9-17)10-18-13-4-5-14(18)8-15(19)7-13/h2-3,6,13-15,19H,4-5,7-8,10H2,1H3.
What are the key properties of 4-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]-2-methoxybenzonitrile?
4-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]-2-methoxybenzonitrile has a molecular weight of 272.35 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]-2-methoxybenzonitrile is sourced from PubChem (CID 106788235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).