N-[[2-[benzyl(methyl)amino]-3-pyridinyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine

C21H28N4 — CID 56756029

IUPACN-[[2-[benzyl(methyl)amino]-3-pyridinyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESCN(Cc1ccccc1)c1ncccc1CNC1CN2CCC1CC2
InChIInChI=1S/C21H28N4/c1-24(15-17-6-3-2-4-7-17)21-19(8-5-11-22-21)14-23-20-16-25-12-9-18(20)10-13-25/h2-8,11,18,20,23H,9-10,12-16H2,1H3
InChIKeyOOSJGXJLHJBMAT-UHFFFAOYSA-N
MW336.48 g/mol
LogP2.90
Rot. Bonds6

About N-[[2-[benzyl(methyl)amino]-3-pyridinyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine

N-[[2-[benzyl(methyl)amino]-3-pyridinyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine (PubChem CID 56756029) has the molecular formula C21H28N4 and a molecular weight of 336.48 g/mol. Its IUPAC name is N-[[2-[benzyl(methyl)amino]-3-pyridinyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine.

Molecular Properties

Compound NameN-[[2-[benzyl(methyl)amino]-3-pyridinyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine
PubChem CID56756029
Molecular FormulaC21H28N4
Molecular Weight336.48 g/mol
Exact Mass336.23
IUPAC NameN-[[2-[benzyl(methyl)amino]-3-pyridinyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESCN(Cc1ccccc1)c1ncccc1CNC1CN2CCC1CC2
InChIInChI=1S/C21H28N4/c1-24(15-17-6-3-2-4-7-17)21-19(8-5-11-22-21)14-23-20-16-25-12-9-18(20)10-13-25/h2-8,11,18,20,23H,9-10,12-16H2,1H3
InChIKeyOOSJGXJLHJBMAT-UHFFFAOYSA-N
XLogP2.90
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[[2-[benzyl(methyl)amino]-3-pyridinyl]methyl]-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-[[2-[benzyl(methyl)amino]-3-pyridinyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine?
The IUPAC name of N-[[2-[benzyl(methyl)amino]-3-pyridinyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine (CID 56756029) is N-[[2-[benzyl(methyl)amino]-3-pyridinyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine.
What is the SMILES notation for N-[[2-[benzyl(methyl)amino]-3-pyridinyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine?
The canonical SMILES for N-[[2-[benzyl(methyl)amino]-3-pyridinyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine is CN(Cc1ccccc1)c1ncccc1CNC1CN2CCC1CC2.
What is the InChIKey of N-[[2-[benzyl(methyl)amino]-3-pyridinyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine?
The InChIKey is OOSJGXJLHJBMAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4/c1-24(15-17-6-3-2-4-7-17)21-19(8-5-11-22-21)14-23-20-16-25-12-9-18(20)10-13-25/h2-8,11,18,20,23H,9-10,12-16H2,1H3.
What are the key properties of N-[[2-[benzyl(methyl)amino]-3-pyridinyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine?
N-[[2-[benzyl(methyl)amino]-3-pyridinyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine has a molecular weight of 336.48 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[benzyl(methyl)amino]-3-pyridinyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine is sourced from PubChem (CID 56756029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).