4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzonitrile

C14H16N2O — CID 66392884

IUPAC4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzonitrile
SMILESN#Cc1ccc(CN2CC3CCC(C2)O3)cc1
InChIInChI=1S/C14H16N2O/c15-7-11-1-3-12(4-2-11)8-16-9-13-5-6-14(10-16)17-13/h1-4,13-14H,5-6,8-10H2
InChIKeyDBYZAESHRSIVLY-UHFFFAOYSA-N
MW228.30 g/mol
LogP1.92
Rot. Bonds2

About 4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzonitrile

4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzonitrile (PubChem CID 66392884) has the molecular formula C14H16N2O and a molecular weight of 228.30 g/mol. Its IUPAC name is 4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzonitrile.

Molecular Properties

Compound Name4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzonitrile
PubChem CID66392884
Molecular FormulaC14H16N2O
Molecular Weight228.30 g/mol
Exact Mass228.13
IUPAC Name4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzonitrile
SMILESN#Cc1ccc(CN2CC3CCC(C2)O3)cc1
InChIInChI=1S/C14H16N2O/c15-7-11-1-3-12(4-2-11)8-16-9-13-5-6-14(10-16)17-13/h1-4,13-14H,5-6,8-10H2
InChIKeyDBYZAESHRSIVLY-UHFFFAOYSA-N
XLogP1.92
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.30
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[7-(3-aminopropyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]methyl]benzonitrile
CID 68519084
2-[7-[(4-cyanophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethylcarbamic acid
CID 67096737
tert-butyl (1S,5R)-7-[(4-cyanophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 129385175
4-[[3-(dimethylamino)azetidin-1-yl]methyl]benzonitrile
CID 118001381
2-methoxy-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzonitrile
CID 66392107
4-[[[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methylamino]methyl]benzonitrile
CID 94193660
4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]benzonitrile
CID 78930300
4-[[2-(aminomethyl)morpholin-4-yl]methyl]benzonitrile
CID 14881842
4-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)benzonitrile
CID 115313676
4-[[(3S)-3-aminopiperidin-1-yl]methyl]benzonitrile
CID 24904949
N-benzyl-N-[2-[7-[(4-cyanophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]acetamide
CID 11524559
4-[[(3S,4R)-3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzonitrile
CID 72899352

Frequently Asked Questions

What is the IUPAC name of 4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzonitrile?
The IUPAC name of 4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzonitrile (CID 66392884) is 4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzonitrile.
What is the SMILES notation for 4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzonitrile?
The canonical SMILES for 4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzonitrile is N#Cc1ccc(CN2CC3CCC(C2)O3)cc1.
What is the InChIKey of 4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzonitrile?
The InChIKey is DBYZAESHRSIVLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O/c15-7-11-1-3-12(4-2-11)8-16-9-13-5-6-14(10-16)17-13/h1-4,13-14H,5-6,8-10H2.
What are the key properties of 4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzonitrile?
4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzonitrile has a molecular weight of 228.30 g/mol, XLogP of 1.92, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzonitrile is sourced from PubChem (CID 66392884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).