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

C13H15N3O — CID 104712099

IUPAC4-amino-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzonitrile
SMILESN#Cc1ccc(N)c(N2CC3CCC(C2)O3)c1
InChIInChI=1S/C13H15N3O/c14-6-9-1-4-12(15)13(5-9)16-7-10-2-3-11(8-16)17-10/h1,4-5,10-11H,2-3,7-8,15H2
InChIKeyPJHPYJXOCANTRV-UHFFFAOYSA-N
MW229.28 g/mol
LogP1.51
Rot. Bonds1

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

4-amino-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzonitrile (PubChem CID 104712099) has the molecular formula C13H15N3O and a molecular weight of 229.28 g/mol. Its IUPAC name is 4-amino-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzonitrile.

Molecular Properties

Compound Name4-amino-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzonitrile
PubChem CID104712099
Molecular FormulaC13H15N3O
Molecular Weight229.28 g/mol
Exact Mass229.12
IUPAC Name4-amino-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzonitrile
SMILESN#Cc1ccc(N)c(N2CC3CCC(C2)O3)c1
InChIInChI=1S/C13H15N3O/c14-6-9-1-4-12(15)13(5-9)16-7-10-2-3-11(8-16)17-10/h1,4-5,10-11H,2-3,7-8,15H2
InChIKeyPJHPYJXOCANTRV-UHFFFAOYSA-N
XLogP1.51
TPSA62.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-chloro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline
CID 115469103
4-amino-3-(4-hydroxypiperidin-1-yl)benzonitrile
CID 104711326
5-methyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzonitrile
CID 107927608
4-amino-3-(3-ethylpiperidin-1-yl)benzonitrile
CID 113444119
1-(2-amino-5-cyanophenyl)piperidine-3-carboxamide
CID 104711327
5-nitro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline
CID 66393248
4-amino-3-[2-(hydroxymethyl)morpholin-4-yl]benzonitrile
CID 104712170
4-amino-3-(4-propan-2-ylpiperazin-1-yl)benzonitrile
CID 104711568
3-amino-4-(3-ethylazetidin-1-yl)benzonitrile
CID 79687962
4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzonitrile
CID 66392884
3-bromo-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline
CID 66391697
4-amino-3-(2-ethyl-5-methylpyrrolidin-1-yl)benzonitrile
CID 113444261

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzonitrile?
The IUPAC name of 4-amino-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzonitrile (CID 104712099) is 4-amino-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzonitrile.
What is the SMILES notation for 4-amino-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzonitrile?
The canonical SMILES for 4-amino-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzonitrile is N#Cc1ccc(N)c(N2CC3CCC(C2)O3)c1.
What is the InChIKey of 4-amino-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzonitrile?
The InChIKey is PJHPYJXOCANTRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O/c14-6-9-1-4-12(15)13(5-9)16-7-10-2-3-11(8-16)17-10/h1,4-5,10-11H,2-3,7-8,15H2.
What are the key properties of 4-amino-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzonitrile?
4-amino-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzonitrile has a molecular weight of 229.28 g/mol, XLogP of 1.51, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzonitrile is sourced from PubChem (CID 104712099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).