3-methoxy-2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]benzonitrile

C16H20N2O2 — CID 117052872

IUPAC3-methoxy-2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]benzonitrile
SMILESCOc1cccc(C#N)c1OC1CC2CCC(C1)N2C
InChIInChI=1S/C16H20N2O2/c1-18-12-6-7-13(18)9-14(8-12)20-16-11(10-17)4-3-5-15(16)19-2/h3-5,12-14H,6-9H2,1-2H3
InChIKeyMWQBXTBWVUMXKX-UHFFFAOYSA-N
MW272.35 g/mol
LogP2.57
Rot. Bonds3

About 3-methoxy-2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]benzonitrile

3-methoxy-2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]benzonitrile (PubChem CID 117052872) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 3-methoxy-2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]benzonitrile.

Molecular Properties

Compound Name3-methoxy-2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]benzonitrile
PubChem CID117052872
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name3-methoxy-2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]benzonitrile
SMILESCOc1cccc(C#N)c1OC1CC2CCC(C1)N2C
InChIInChI=1S/C16H20N2O2/c1-18-12-6-7-13(18)9-14(8-12)20-16-11(10-17)4-3-5-15(16)19-2/h3-5,12-14H,6-9H2,1-2H3
InChIKeyMWQBXTBWVUMXKX-UHFFFAOYSA-N
XLogP2.57
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]benzonitrile
CID 117052792
2-cyclopentyloxy-3-methoxybenzonitrile
CID 117309455
3-methoxy-2-(oxan-4-yloxy)benzonitrile
CID 117338061
3-methoxy-2-(thian-3-yloxy)benzonitrile
CID 117376744
2-(2,3-dihydro-1H-inden-1-yloxy)-3-methoxybenzonitrile
CID 117052936
2-cyclopentyloxy-3,4-dimethoxybenzonitrile
CID 18470646
[2-(2-cyano-6-methoxyphenoxy)spiro[3.3]heptan-6-yl]carbamic acid
CID 137406249
(1R,5S)-8-methyl-3-phenoxy-8-azabicyclo[3.2.1]octane
CID 21116177
3-methoxy-2-(2-pyrrolidin-1-ylethoxy)benzonitrile
CID 22684728
3-(2,6-dimethoxyphenoxy)cyclobutan-1-amine
CID 66356674
2-[(1-cyclopropyl-5-methylpyrrolidin-3-yl)amino]-3-methoxybenzonitrile
CID 107466821
(1S,5R)-8-methyl-3-(2,3,4,5,6-pentafluorophenoxy)-8-azabicyclo[3.2.1]octane
CID 14575207

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]benzonitrile?
The IUPAC name of 3-methoxy-2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]benzonitrile (CID 117052872) is 3-methoxy-2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]benzonitrile.
What is the SMILES notation for 3-methoxy-2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]benzonitrile?
The canonical SMILES for 3-methoxy-2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]benzonitrile is COc1cccc(C#N)c1OC1CC2CCC(C1)N2C.
What is the InChIKey of 3-methoxy-2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]benzonitrile?
The InChIKey is MWQBXTBWVUMXKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-18-12-6-7-13(18)9-14(8-12)20-16-11(10-17)4-3-5-15(16)19-2/h3-5,12-14H,6-9H2,1-2H3.
What are the key properties of 3-methoxy-2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]benzonitrile?
3-methoxy-2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]benzonitrile has a molecular weight of 272.35 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]benzonitrile is sourced from PubChem (CID 117052872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).