N-[(E)-1-azabicyclo[2.2.2]octan-3-ylideneamino]-2,4-dichloroaniline

C13H15Cl2N3 — CID 5400471

IUPACN-[(E)-1-azabicyclo[2.2.2]octan-3-ylideneamino]-2,4-dichloroaniline
SMILESClc1ccc(N/N=C2/CN3CCC2CC3)c(Cl)c1
InChIInChI=1S/C13H15Cl2N3/c14-10-1-2-12(11(15)7-10)16-17-13-8-18-5-3-9(13)4-6-18/h1-2,7,9,16H,3-6,8H2/b17-13-
InChIKeyBOIXCUPINHYCBY-LGMDPLHJSA-N
MW284.19 g/mol
LogP3.49
Rot. Bonds2

About N-[(E)-1-azabicyclo[2.2.2]octan-3-ylideneamino]-2,4-dichloroaniline

N-[(E)-1-azabicyclo[2.2.2]octan-3-ylideneamino]-2,4-dichloroaniline (PubChem CID 5400471) has the molecular formula C13H15Cl2N3 and a molecular weight of 284.19 g/mol. Its IUPAC name is N-[(E)-1-azabicyclo[2.2.2]octan-3-ylideneamino]-2,4-dichloroaniline.

Molecular Properties

Compound NameN-[(E)-1-azabicyclo[2.2.2]octan-3-ylideneamino]-2,4-dichloroaniline
PubChem CID5400471
Molecular FormulaC13H15Cl2N3
Molecular Weight284.19 g/mol
Exact Mass283.06
IUPAC NameN-[(E)-1-azabicyclo[2.2.2]octan-3-ylideneamino]-2,4-dichloroaniline
SMILESClc1ccc(N/N=C2/CN3CCC2CC3)c(Cl)c1
InChIInChI=1S/C13H15Cl2N3/c14-10-1-2-12(11(15)7-10)16-17-13-8-18-5-3-9(13)4-6-18/h1-2,7,9,16H,3-6,8H2/b17-13-
InChIKeyBOIXCUPINHYCBY-LGMDPLHJSA-N
XLogP3.49
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.19
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-azabicyclo[2.2.2]octan-3-ylideneamino]-2,4-dichloroaniline?
The IUPAC name of N-[(E)-1-azabicyclo[2.2.2]octan-3-ylideneamino]-2,4-dichloroaniline (CID 5400471) is N-[(E)-1-azabicyclo[2.2.2]octan-3-ylideneamino]-2,4-dichloroaniline.
What is the SMILES notation for N-[(E)-1-azabicyclo[2.2.2]octan-3-ylideneamino]-2,4-dichloroaniline?
The canonical SMILES for N-[(E)-1-azabicyclo[2.2.2]octan-3-ylideneamino]-2,4-dichloroaniline is Clc1ccc(N/N=C2/CN3CCC2CC3)c(Cl)c1.
What is the InChIKey of N-[(E)-1-azabicyclo[2.2.2]octan-3-ylideneamino]-2,4-dichloroaniline?
The InChIKey is BOIXCUPINHYCBY-LGMDPLHJSA-N. The full InChI is InChI=1S/C13H15Cl2N3/c14-10-1-2-12(11(15)7-10)16-17-13-8-18-5-3-9(13)4-6-18/h1-2,7,9,16H,3-6,8H2/b17-13-.
What are the key properties of N-[(E)-1-azabicyclo[2.2.2]octan-3-ylideneamino]-2,4-dichloroaniline?
N-[(E)-1-azabicyclo[2.2.2]octan-3-ylideneamino]-2,4-dichloroaniline has a molecular weight of 284.19 g/mol, XLogP of 3.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-azabicyclo[2.2.2]octan-3-ylideneamino]-2,4-dichloroaniline is sourced from PubChem (CID 5400471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).