4-(1-azabicyclo[2.2.2]octan-3-yl)benzene-1,3-diamine

C13H19N3 — CID 69198367

IUPAC4-(1-azabicyclo[2.2.2]octan-3-yl)benzene-1,3-diamine
SMILESNc1ccc(C2CN3CCC2CC3)c(N)c1
InChIInChI=1S/C13H19N3/c14-10-1-2-11(13(15)7-10)12-8-16-5-3-9(12)4-6-16/h1-2,7,9,12H,3-6,8,14-15H2
InChIKeyMCEAYKIESJHWSH-UHFFFAOYSA-N
MW217.32 g/mol
LogP1.66
Rot. Bonds1

About 4-(1-azabicyclo[2.2.2]octan-3-yl)benzene-1,3-diamine

4-(1-azabicyclo[2.2.2]octan-3-yl)benzene-1,3-diamine (PubChem CID 69198367) has the molecular formula C13H19N3 and a molecular weight of 217.32 g/mol. Its IUPAC name is 4-(1-azabicyclo[2.2.2]octan-3-yl)benzene-1,3-diamine.

Molecular Properties

Compound Name4-(1-azabicyclo[2.2.2]octan-3-yl)benzene-1,3-diamine
PubChem CID69198367
Molecular FormulaC13H19N3
Molecular Weight217.32 g/mol
Exact Mass217.16
IUPAC Name4-(1-azabicyclo[2.2.2]octan-3-yl)benzene-1,3-diamine
SMILESNc1ccc(C2CN3CCC2CC3)c(N)c1
InChIInChI=1S/C13H19N3/c14-10-1-2-11(13(15)7-10)12-8-16-5-3-9(12)4-6-16/h1-2,7,9,12H,3-6,8,14-15H2
InChIKeyMCEAYKIESJHWSH-UHFFFAOYSA-N
XLogP1.66
TPSA55.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.32
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1-azabicyclo[2.2.2]octan-3-yl)benzene-1,3-diamine?
The IUPAC name of 4-(1-azabicyclo[2.2.2]octan-3-yl)benzene-1,3-diamine (CID 69198367) is 4-(1-azabicyclo[2.2.2]octan-3-yl)benzene-1,3-diamine.
What is the SMILES notation for 4-(1-azabicyclo[2.2.2]octan-3-yl)benzene-1,3-diamine?
The canonical SMILES for 4-(1-azabicyclo[2.2.2]octan-3-yl)benzene-1,3-diamine is Nc1ccc(C2CN3CCC2CC3)c(N)c1.
What is the InChIKey of 4-(1-azabicyclo[2.2.2]octan-3-yl)benzene-1,3-diamine?
The InChIKey is MCEAYKIESJHWSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3/c14-10-1-2-11(13(15)7-10)12-8-16-5-3-9(12)4-6-16/h1-2,7,9,12H,3-6,8,14-15H2.
What are the key properties of 4-(1-azabicyclo[2.2.2]octan-3-yl)benzene-1,3-diamine?
4-(1-azabicyclo[2.2.2]octan-3-yl)benzene-1,3-diamine has a molecular weight of 217.32 g/mol, XLogP of 1.66, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-azabicyclo[2.2.2]octan-3-yl)benzene-1,3-diamine is sourced from PubChem (CID 69198367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).