2-(2,5-diazabicyclo[2.2.1]heptan-1-yl)-N,N-dimethylaniline

C13H19N3 — CID 154494960

IUPAC2-(2,5-diazabicyclo[2.2.1]heptan-1-yl)-N,N-dimethylaniline
SMILESCN(C)c1ccccc1C12CNC(CN1)C2
InChIInChI=1S/C13H19N3/c1-16(2)12-6-4-3-5-11(12)13-7-10(8-15-13)14-9-13/h3-6,10,14-15H,7-9H2,1-2H3
InChIKeyXRENWTZAALXZLT-UHFFFAOYSA-N
MW217.32 g/mol
LogP0.91
Rot. Bonds2

About 2-(2,5-diazabicyclo[2.2.1]heptan-1-yl)-N,N-dimethylaniline

2-(2,5-diazabicyclo[2.2.1]heptan-1-yl)-N,N-dimethylaniline (PubChem CID 154494960) has the molecular formula C13H19N3 and a molecular weight of 217.32 g/mol. Its IUPAC name is 2-(2,5-diazabicyclo[2.2.1]heptan-1-yl)-N,N-dimethylaniline.

Molecular Properties

Compound Name2-(2,5-diazabicyclo[2.2.1]heptan-1-yl)-N,N-dimethylaniline
PubChem CID154494960
Molecular FormulaC13H19N3
Molecular Weight217.32 g/mol
Exact Mass217.16
IUPAC Name2-(2,5-diazabicyclo[2.2.1]heptan-1-yl)-N,N-dimethylaniline
SMILESCN(C)c1ccccc1C12CNC(CN1)C2
InChIInChI=1S/C13H19N3/c1-16(2)12-6-4-3-5-11(12)13-7-10(8-15-13)14-9-13/h3-6,10,14-15H,7-9H2,1-2H3
InChIKeyXRENWTZAALXZLT-UHFFFAOYSA-N
XLogP0.91
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.32
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-diazabicyclo[2.2.1]heptan-1-yl)-N,N-dimethylaniline?
The IUPAC name of 2-(2,5-diazabicyclo[2.2.1]heptan-1-yl)-N,N-dimethylaniline (CID 154494960) is 2-(2,5-diazabicyclo[2.2.1]heptan-1-yl)-N,N-dimethylaniline.
What is the SMILES notation for 2-(2,5-diazabicyclo[2.2.1]heptan-1-yl)-N,N-dimethylaniline?
The canonical SMILES for 2-(2,5-diazabicyclo[2.2.1]heptan-1-yl)-N,N-dimethylaniline is CN(C)c1ccccc1C12CNC(CN1)C2.
What is the InChIKey of 2-(2,5-diazabicyclo[2.2.1]heptan-1-yl)-N,N-dimethylaniline?
The InChIKey is XRENWTZAALXZLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3/c1-16(2)12-6-4-3-5-11(12)13-7-10(8-15-13)14-9-13/h3-6,10,14-15H,7-9H2,1-2H3.
What are the key properties of 2-(2,5-diazabicyclo[2.2.1]heptan-1-yl)-N,N-dimethylaniline?
2-(2,5-diazabicyclo[2.2.1]heptan-1-yl)-N,N-dimethylaniline has a molecular weight of 217.32 g/mol, XLogP of 0.91, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-diazabicyclo[2.2.1]heptan-1-yl)-N,N-dimethylaniline is sourced from PubChem (CID 154494960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).