1-N-(1-azabicyclo[2.2.2]octan-3-yl)-1-N'-methyl-1-N'-prop-2-enylethane-1,1-diamine

C13H25N3 — CID 173416606

IUPAC1-N-(1-azabicyclo[2.2.2]octan-3-yl)-1-N'-methyl-1-N'-prop-2-enylethane-1,1-diamine
SMILESC=CCN(C)C(C)NC1CN2CCC1CC2
InChIInChI=1S/C13H25N3/c1-4-7-15(3)11(2)14-13-10-16-8-5-12(13)6-9-16/h4,11-14H,1,5-10H2,2-3H3
InChIKeyURRWFFOLZKMIBF-UHFFFAOYSA-N
MW223.36 g/mol
LogP1.13
Rot. Bonds5

About 1-N-(1-azabicyclo[2.2.2]octan-3-yl)-1-N'-methyl-1-N'-prop-2-enylethane-1,1-diamine

1-N-(1-azabicyclo[2.2.2]octan-3-yl)-1-N'-methyl-1-N'-prop-2-enylethane-1,1-diamine (PubChem CID 173416606) has the molecular formula C13H25N3 and a molecular weight of 223.36 g/mol. Its IUPAC name is 1-N-(1-azabicyclo[2.2.2]octan-3-yl)-1-N'-methyl-1-N'-prop-2-enylethane-1,1-diamine.

Molecular Properties

Compound Name1-N-(1-azabicyclo[2.2.2]octan-3-yl)-1-N'-methyl-1-N'-prop-2-enylethane-1,1-diamine
PubChem CID173416606
Molecular FormulaC13H25N3
Molecular Weight223.36 g/mol
Exact Mass223.20
IUPAC Name1-N-(1-azabicyclo[2.2.2]octan-3-yl)-1-N'-methyl-1-N'-prop-2-enylethane-1,1-diamine
SMILESC=CCN(C)C(C)NC1CN2CCC1CC2
InChIInChI=1S/C13H25N3/c1-4-7-15(3)11(2)14-13-10-16-8-5-12(13)6-9-16/h4,11-14H,1,5-10H2,2-3H3
InChIKeyURRWFFOLZKMIBF-UHFFFAOYSA-N
XLogP1.13
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.36
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-N-(1-azabicyclo[2.2.2]octan-3-yl)-1-N'-methyl-1-N'-prop-2-enylethane-1,1-diamine 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 1-N-(1-azabicyclo[2.2.2]octan-3-yl)-1-N'-methyl-1-N'-prop-2-enylethane-1,1-diamine?
The IUPAC name of 1-N-(1-azabicyclo[2.2.2]octan-3-yl)-1-N'-methyl-1-N'-prop-2-enylethane-1,1-diamine (CID 173416606) is 1-N-(1-azabicyclo[2.2.2]octan-3-yl)-1-N'-methyl-1-N'-prop-2-enylethane-1,1-diamine.
What is the SMILES notation for 1-N-(1-azabicyclo[2.2.2]octan-3-yl)-1-N'-methyl-1-N'-prop-2-enylethane-1,1-diamine?
The canonical SMILES for 1-N-(1-azabicyclo[2.2.2]octan-3-yl)-1-N'-methyl-1-N'-prop-2-enylethane-1,1-diamine is C=CCN(C)C(C)NC1CN2CCC1CC2.
What is the InChIKey of 1-N-(1-azabicyclo[2.2.2]octan-3-yl)-1-N'-methyl-1-N'-prop-2-enylethane-1,1-diamine?
The InChIKey is URRWFFOLZKMIBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3/c1-4-7-15(3)11(2)14-13-10-16-8-5-12(13)6-9-16/h4,11-14H,1,5-10H2,2-3H3.
What are the key properties of 1-N-(1-azabicyclo[2.2.2]octan-3-yl)-1-N'-methyl-1-N'-prop-2-enylethane-1,1-diamine?
1-N-(1-azabicyclo[2.2.2]octan-3-yl)-1-N'-methyl-1-N'-prop-2-enylethane-1,1-diamine has a molecular weight of 223.36 g/mol, XLogP of 1.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(1-azabicyclo[2.2.2]octan-3-yl)-1-N'-methyl-1-N'-prop-2-enylethane-1,1-diamine is sourced from PubChem (CID 173416606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).