5-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]-2-methoxybenzonitrile

C16H20N2O2 — CID 65344235

IUPAC5-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]-2-methoxybenzonitrile
SMILESCOc1ccc(CN2C3CCC2CC(O)C3)cc1C#N
InChIInChI=1S/C16H20N2O2/c1-20-16-5-2-11(6-12(16)9-17)10-18-13-3-4-14(18)8-15(19)7-13/h2,5-6,13-15,19H,3-4,7-8,10H2,1H3
InChIKeyRPVUPICXMOYAQD-UHFFFAOYSA-N
MW272.35 g/mol
LogP2.05
Rot. Bonds3

About 5-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]-2-methoxybenzonitrile

5-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]-2-methoxybenzonitrile (PubChem CID 65344235) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 5-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name5-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]-2-methoxybenzonitrile
PubChem CID65344235
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name5-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]-2-methoxybenzonitrile
SMILESCOc1ccc(CN2C3CCC2CC(O)C3)cc1C#N
InChIInChI=1S/C16H20N2O2/c1-20-16-5-2-11(6-12(16)9-17)10-18-13-3-4-14(18)8-15(19)7-13/h2,5-6,13-15,19H,3-4,7-8,10H2,1H3
InChIKeyRPVUPICXMOYAQD-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

4-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]-2-methoxybenzonitrile
CID 106788235
4-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]-2-methoxybenzenecarboximidamide
CID 106790876
5-[(2,4-dimethylpiperidin-1-yl)methyl]-2-methoxybenzonitrile
CID 65344025
5-[[2-(hydroxymethyl)azepan-1-yl]methyl]-2-methoxybenzonitrile
CID 116634766
2-methoxy-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzonitrile
CID 66392107
5-[[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-methoxybenzonitrile
CID 128983271
5-[(2-acetylpiperidin-1-yl)methyl]-2-methoxybenzonitrile
CID 65340072
2-methoxy-5-(piperidin-1-ylmethyl)benzonitrile
CID 65343965
8-[(5-amino-2-methoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 63764113
5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methoxybenzonitrile
CID 65344017
2-methoxy-5-[(4-propylpiperidin-1-yl)methyl]benzonitrile
CID 65343978
2-methoxy-5-[(2-propylpiperidin-1-yl)methyl]benzonitrile
CID 83055995

Frequently Asked Questions

What is the IUPAC name of 5-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]-2-methoxybenzonitrile?
The IUPAC name of 5-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]-2-methoxybenzonitrile (CID 65344235) is 5-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]-2-methoxybenzonitrile.
What is the SMILES notation for 5-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]-2-methoxybenzonitrile?
The canonical SMILES for 5-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]-2-methoxybenzonitrile is COc1ccc(CN2C3CCC2CC(O)C3)cc1C#N.
What is the InChIKey of 5-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]-2-methoxybenzonitrile?
The InChIKey is RPVUPICXMOYAQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-20-16-5-2-11(6-12(16)9-17)10-18-13-3-4-14(18)8-15(19)7-13/h2,5-6,13-15,19H,3-4,7-8,10H2,1H3.
What are the key properties of 5-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]-2-methoxybenzonitrile?
5-[(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 5-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]-2-methoxybenzonitrile is sourced from PubChem (CID 65344235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).