N-(3-phenylprop-2-ynyl)-1-azabicyclo[2.2.2]octan-3-amine

C16H20N2 — CID 55060471

IUPACN-(3-phenylprop-2-ynyl)-1-azabicyclo[2.2.2]octan-3-amine
SMILESC(#Cc1ccccc1)CNC1CN2CCC1CC2
InChIInChI=1S/C16H20N2/c1-2-5-14(6-3-1)7-4-10-17-16-13-18-11-8-15(16)9-12-18/h1-3,5-6,15-17H,8-13H2
InChIKeyFULQQMWKVAHCBL-UHFFFAOYSA-N
MW240.35 g/mol
LogP1.72
Rot. Bonds2

About N-(3-phenylprop-2-ynyl)-1-azabicyclo[2.2.2]octan-3-amine

N-(3-phenylprop-2-ynyl)-1-azabicyclo[2.2.2]octan-3-amine (PubChem CID 55060471) has the molecular formula C16H20N2 and a molecular weight of 240.35 g/mol. Its IUPAC name is N-(3-phenylprop-2-ynyl)-1-azabicyclo[2.2.2]octan-3-amine.

Molecular Properties

Compound NameN-(3-phenylprop-2-ynyl)-1-azabicyclo[2.2.2]octan-3-amine
PubChem CID55060471
Molecular FormulaC16H20N2
Molecular Weight240.35 g/mol
Exact Mass240.16
IUPAC NameN-(3-phenylprop-2-ynyl)-1-azabicyclo[2.2.2]octan-3-amine
SMILESC(#Cc1ccccc1)CNC1CN2CCC1CC2
InChIInChI=1S/C16H20N2/c1-2-5-14(6-3-1)7-4-10-17-16-13-18-11-8-15(16)9-12-18/h1-3,5-6,15-17H,8-13H2
InChIKeyFULQQMWKVAHCBL-UHFFFAOYSA-N
XLogP1.72
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-(3-phenylprop-2-ynyl)-1-azabicyclo[2.2.2]octan-3-amine 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 N-(3-phenylprop-2-ynyl)-1-azabicyclo[2.2.2]octan-3-amine?
The IUPAC name of N-(3-phenylprop-2-ynyl)-1-azabicyclo[2.2.2]octan-3-amine (CID 55060471) is N-(3-phenylprop-2-ynyl)-1-azabicyclo[2.2.2]octan-3-amine.
What is the SMILES notation for N-(3-phenylprop-2-ynyl)-1-azabicyclo[2.2.2]octan-3-amine?
The canonical SMILES for N-(3-phenylprop-2-ynyl)-1-azabicyclo[2.2.2]octan-3-amine is C(#Cc1ccccc1)CNC1CN2CCC1CC2.
What is the InChIKey of N-(3-phenylprop-2-ynyl)-1-azabicyclo[2.2.2]octan-3-amine?
The InChIKey is FULQQMWKVAHCBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2/c1-2-5-14(6-3-1)7-4-10-17-16-13-18-11-8-15(16)9-12-18/h1-3,5-6,15-17H,8-13H2.
What are the key properties of N-(3-phenylprop-2-ynyl)-1-azabicyclo[2.2.2]octan-3-amine?
N-(3-phenylprop-2-ynyl)-1-azabicyclo[2.2.2]octan-3-amine has a molecular weight of 240.35 g/mol, XLogP of 1.72, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-phenylprop-2-ynyl)-1-azabicyclo[2.2.2]octan-3-amine is sourced from PubChem (CID 55060471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).