N-(1-azabicyclo[2.2.2]octan-3-ylideneamino)aniline

C13H17N3 — CID 4230520

IUPACN-(1-azabicyclo[2.2.2]octan-3-ylideneamino)aniline
SMILESc1ccc(NN=C2CN3CCC2CC3)cc1
InChIInChI=1S/C13H17N3/c1-2-4-12(5-3-1)14-15-13-10-16-8-6-11(13)7-9-16/h1-5,11,14H,6-10H2
InChIKeyFBTYPHAXHWIKFN-UHFFFAOYSA-N
MW215.30 g/mol
LogP2.18
Rot. Bonds2

About N-(1-azabicyclo[2.2.2]octan-3-ylideneamino)aniline

N-(1-azabicyclo[2.2.2]octan-3-ylideneamino)aniline (PubChem CID 4230520) has the molecular formula C13H17N3 and a molecular weight of 215.30 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.2]octan-3-ylideneamino)aniline.

Molecular Properties

Compound NameN-(1-azabicyclo[2.2.2]octan-3-ylideneamino)aniline
PubChem CID4230520
Molecular FormulaC13H17N3
Molecular Weight215.30 g/mol
Exact Mass215.14
IUPAC NameN-(1-azabicyclo[2.2.2]octan-3-ylideneamino)aniline
SMILESc1ccc(NN=C2CN3CCC2CC3)cc1
InChIInChI=1S/C13H17N3/c1-2-4-12(5-3-1)14-15-13-10-16-8-6-11(13)7-9-16/h1-5,11,14H,6-10H2
InChIKeyFBTYPHAXHWIKFN-UHFFFAOYSA-N
XLogP2.18
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 52.18
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-(1-azabicyclo[2.2.2]octan-3-ylideneamino)aniline?
The IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-ylideneamino)aniline (CID 4230520) is N-(1-azabicyclo[2.2.2]octan-3-ylideneamino)aniline.
What is the SMILES notation for N-(1-azabicyclo[2.2.2]octan-3-ylideneamino)aniline?
The canonical SMILES for N-(1-azabicyclo[2.2.2]octan-3-ylideneamino)aniline is c1ccc(NN=C2CN3CCC2CC3)cc1.
What is the InChIKey of N-(1-azabicyclo[2.2.2]octan-3-ylideneamino)aniline?
The InChIKey is FBTYPHAXHWIKFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3/c1-2-4-12(5-3-1)14-15-13-10-16-8-6-11(13)7-9-16/h1-5,11,14H,6-10H2.
What are the key properties of N-(1-azabicyclo[2.2.2]octan-3-ylideneamino)aniline?
N-(1-azabicyclo[2.2.2]octan-3-ylideneamino)aniline has a molecular weight of 215.30 g/mol, XLogP of 2.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-azabicyclo[2.2.2]octan-3-ylideneamino)aniline is sourced from PubChem (CID 4230520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).