5-amino-2-(2-azaspiro[3.4]octan-2-yl)benzonitrile

C14H17N3 — CID 79689673

IUPAC5-amino-2-(2-azaspiro[3.4]octan-2-yl)benzonitrile
SMILESN#Cc1cc(N)ccc1N1CC2(CCCC2)C1
InChIInChI=1S/C14H17N3/c15-8-11-7-12(16)3-4-13(11)17-9-14(10-17)5-1-2-6-14/h3-4,7H,1-2,5-6,9-10,16H2
InChIKeyXMPWMGYUAXVYBL-UHFFFAOYSA-N
MW227.31 g/mol
LogP2.52
Rot. Bonds1

About 5-amino-2-(2-azaspiro[3.4]octan-2-yl)benzonitrile

5-amino-2-(2-azaspiro[3.4]octan-2-yl)benzonitrile (PubChem CID 79689673) has the molecular formula C14H17N3 and a molecular weight of 227.31 g/mol. Its IUPAC name is 5-amino-2-(2-azaspiro[3.4]octan-2-yl)benzonitrile.

Molecular Properties

Compound Name5-amino-2-(2-azaspiro[3.4]octan-2-yl)benzonitrile
PubChem CID79689673
Molecular FormulaC14H17N3
Molecular Weight227.31 g/mol
Exact Mass227.14
IUPAC Name5-amino-2-(2-azaspiro[3.4]octan-2-yl)benzonitrile
SMILESN#Cc1cc(N)ccc1N1CC2(CCCC2)C1
InChIInChI=1S/C14H17N3/c15-8-11-7-12(16)3-4-13(11)17-9-14(10-17)5-1-2-6-14/h3-4,7H,1-2,5-6,9-10,16H2
InChIKeyXMPWMGYUAXVYBL-UHFFFAOYSA-N
XLogP2.52
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(2-azaspiro[3.4]octan-2-yl)benzonitrile?
The IUPAC name of 5-amino-2-(2-azaspiro[3.4]octan-2-yl)benzonitrile (CID 79689673) is 5-amino-2-(2-azaspiro[3.4]octan-2-yl)benzonitrile.
What is the SMILES notation for 5-amino-2-(2-azaspiro[3.4]octan-2-yl)benzonitrile?
The canonical SMILES for 5-amino-2-(2-azaspiro[3.4]octan-2-yl)benzonitrile is N#Cc1cc(N)ccc1N1CC2(CCCC2)C1.
What is the InChIKey of 5-amino-2-(2-azaspiro[3.4]octan-2-yl)benzonitrile?
The InChIKey is XMPWMGYUAXVYBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3/c15-8-11-7-12(16)3-4-13(11)17-9-14(10-17)5-1-2-6-14/h3-4,7H,1-2,5-6,9-10,16H2.
What are the key properties of 5-amino-2-(2-azaspiro[3.4]octan-2-yl)benzonitrile?
5-amino-2-(2-azaspiro[3.4]octan-2-yl)benzonitrile has a molecular weight of 227.31 g/mol, XLogP of 2.52, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(2-azaspiro[3.4]octan-2-yl)benzonitrile is sourced from PubChem (CID 79689673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).