5-amino-2-(2-azaspiro[3.6]decan-2-yl)benzonitrile

C16H21N3 — CID 79689225

IUPAC5-amino-2-(2-azaspiro[3.6]decan-2-yl)benzonitrile
SMILESN#Cc1cc(N)ccc1N1CC2(CCCCCC2)C1
InChIInChI=1S/C16H21N3/c17-10-13-9-14(18)5-6-15(13)19-11-16(12-19)7-3-1-2-4-8-16/h5-6,9H,1-4,7-8,11-12,18H2
InChIKeyNESUXTYOSYJDAN-UHFFFAOYSA-N
MW255.36 g/mol
LogP3.30
Rot. Bonds1

About 5-amino-2-(2-azaspiro[3.6]decan-2-yl)benzonitrile

5-amino-2-(2-azaspiro[3.6]decan-2-yl)benzonitrile (PubChem CID 79689225) has the molecular formula C16H21N3 and a molecular weight of 255.36 g/mol. Its IUPAC name is 5-amino-2-(2-azaspiro[3.6]decan-2-yl)benzonitrile.

Molecular Properties

Compound Name5-amino-2-(2-azaspiro[3.6]decan-2-yl)benzonitrile
PubChem CID79689225
Molecular FormulaC16H21N3
Molecular Weight255.36 g/mol
Exact Mass255.17
IUPAC Name5-amino-2-(2-azaspiro[3.6]decan-2-yl)benzonitrile
SMILESN#Cc1cc(N)ccc1N1CC2(CCCCCC2)C1
InChIInChI=1S/C16H21N3/c17-10-13-9-14(18)5-6-15(13)19-11-16(12-19)7-3-1-2-4-8-16/h5-6,9H,1-4,7-8,11-12,18H2
InChIKeyNESUXTYOSYJDAN-UHFFFAOYSA-N
XLogP3.30
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 53.30
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'}

Analyze 5-amino-2-(2-azaspiro[3.6]decan-2-yl)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(2-azaspiro[3.6]decan-2-yl)benzonitrile?
The IUPAC name of 5-amino-2-(2-azaspiro[3.6]decan-2-yl)benzonitrile (CID 79689225) is 5-amino-2-(2-azaspiro[3.6]decan-2-yl)benzonitrile.
What is the SMILES notation for 5-amino-2-(2-azaspiro[3.6]decan-2-yl)benzonitrile?
The canonical SMILES for 5-amino-2-(2-azaspiro[3.6]decan-2-yl)benzonitrile is N#Cc1cc(N)ccc1N1CC2(CCCCCC2)C1.
What is the InChIKey of 5-amino-2-(2-azaspiro[3.6]decan-2-yl)benzonitrile?
The InChIKey is NESUXTYOSYJDAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3/c17-10-13-9-14(18)5-6-15(13)19-11-16(12-19)7-3-1-2-4-8-16/h5-6,9H,1-4,7-8,11-12,18H2.
What are the key properties of 5-amino-2-(2-azaspiro[3.6]decan-2-yl)benzonitrile?
5-amino-2-(2-azaspiro[3.6]decan-2-yl)benzonitrile has a molecular weight of 255.36 g/mol, XLogP of 3.30, 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[3.6]decan-2-yl)benzonitrile is sourced from PubChem (CID 79689225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).