2-[2-hydroxy-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propoxy]benzonitrile

C16H20N2O3 — CID 66391718

IUPAC2-[2-hydroxy-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propoxy]benzonitrile
SMILESN#Cc1ccccc1OCC(O)CN1CC2CCC(C1)O2
InChIInChI=1S/C16H20N2O3/c17-7-12-3-1-2-4-16(12)20-11-13(19)8-18-9-14-5-6-15(10-18)21-14/h1-4,13-15,19H,5-6,8-11H2
InChIKeyUNLDXYNERCCHLG-UHFFFAOYSA-N
MW288.35 g/mol
LogP1.16
Rot. Bonds5

About 2-[2-hydroxy-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propoxy]benzonitrile

2-[2-hydroxy-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propoxy]benzonitrile (PubChem CID 66391718) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 2-[2-hydroxy-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propoxy]benzonitrile.

Molecular Properties

Compound Name2-[2-hydroxy-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propoxy]benzonitrile
PubChem CID66391718
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name2-[2-hydroxy-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propoxy]benzonitrile
SMILESN#Cc1ccccc1OCC(O)CN1CC2CCC(C1)O2
InChIInChI=1S/C16H20N2O3/c17-7-12-3-1-2-4-16(12)20-11-13(19)8-18-9-14-5-6-15(10-18)21-14/h1-4,13-15,19H,5-6,8-11H2
InChIKeyUNLDXYNERCCHLG-UHFFFAOYSA-N
XLogP1.16
TPSA65.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-hydroxy-3-piperidin-1-ylpropoxy)benzonitrile
CID 43288772
2-[3-(3,4-dimethylpiperazin-1-yl)-2-hydroxypropoxy]benzonitrile
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2-[3-(4-ethyl-1,4-diazepan-1-yl)-2-hydroxypropoxy]benzonitrile
CID 126815230
2-[3-(2,5-dimethylmorpholin-4-yl)-2-hydroxypropoxy]benzonitrile
CID 43544577
2-[2-hydroxy-3-(oxiran-2-ylmethoxy)propoxy]benzonitrile
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2-[2-hydroxy-3-(5-oxo-1,4-diazepan-1-yl)propoxy]benzonitrile
CID 63003932
(2S)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-(2-methylphenoxy)propan-2-ol
CID 7150363
2-[3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-2-hydroxypropoxy]benzonitrile
CID 14574910
2-[2-hydroxy-3-[methyl(oxan-4-yl)amino]propoxy]benzonitrile
CID 43611126
2-[2-hydroxy-3-[2-(oxolan-2-yl)ethylamino]propoxy]benzonitrile
CID 61039506
2-[(5-methyloxolan-2-yl)methoxy]benzonitrile
CID 103134244
1-(2-aminophenoxy)-3-(2,6-dimethylmorpholin-4-yl)propan-2-ol
CID 43173893

Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxy-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propoxy]benzonitrile?
The IUPAC name of 2-[2-hydroxy-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propoxy]benzonitrile (CID 66391718) is 2-[2-hydroxy-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propoxy]benzonitrile.
What is the SMILES notation for 2-[2-hydroxy-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propoxy]benzonitrile?
The canonical SMILES for 2-[2-hydroxy-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propoxy]benzonitrile is N#Cc1ccccc1OCC(O)CN1CC2CCC(C1)O2.
What is the InChIKey of 2-[2-hydroxy-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propoxy]benzonitrile?
The InChIKey is UNLDXYNERCCHLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c17-7-12-3-1-2-4-16(12)20-11-13(19)8-18-9-14-5-6-15(10-18)21-14/h1-4,13-15,19H,5-6,8-11H2.
What are the key properties of 2-[2-hydroxy-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propoxy]benzonitrile?
2-[2-hydroxy-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propoxy]benzonitrile has a molecular weight of 288.35 g/mol, XLogP of 1.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxy-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propoxy]benzonitrile is sourced from PubChem (CID 66391718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).