N-(3,5,6-trichloro-2-pyridinyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine

C13H16Cl3N3 — CID 102750709

IUPACN-(3,5,6-trichloro-2-pyridinyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine
SMILESClc1cc(Cl)c(NC2CCN3CCCCC23)nc1Cl
InChIInChI=1S/C13H16Cl3N3/c14-8-7-9(15)13(18-12(8)16)17-10-4-6-19-5-2-1-3-11(10)19/h7,10-11H,1-6H2,(H,17,18)
InChIKeyLKICPNBPBDWYKN-UHFFFAOYSA-N
MW320.65 g/mol
LogP4.08
Rot. Bonds2

About N-(3,5,6-trichloro-2-pyridinyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine

N-(3,5,6-trichloro-2-pyridinyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine (PubChem CID 102750709) has the molecular formula C13H16Cl3N3 and a molecular weight of 320.65 g/mol. Its IUPAC name is N-(3,5,6-trichloro-2-pyridinyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine.

Molecular Properties

Compound NameN-(3,5,6-trichloro-2-pyridinyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine
PubChem CID102750709
Molecular FormulaC13H16Cl3N3
Molecular Weight320.65 g/mol
Exact Mass319.04
IUPAC NameN-(3,5,6-trichloro-2-pyridinyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine
SMILESClc1cc(Cl)c(NC2CCN3CCCCC23)nc1Cl
InChIInChI=1S/C13H16Cl3N3/c14-8-7-9(15)13(18-12(8)16)17-10-4-6-19-5-2-1-3-11(10)19/h7,10-11H,1-6H2,(H,17,18)
InChIKeyLKICPNBPBDWYKN-UHFFFAOYSA-N
XLogP4.08
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.65
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3,5,6-trichloro-2-pyridinyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine?
The IUPAC name of N-(3,5,6-trichloro-2-pyridinyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine (CID 102750709) is N-(3,5,6-trichloro-2-pyridinyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine.
What is the SMILES notation for N-(3,5,6-trichloro-2-pyridinyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine?
The canonical SMILES for N-(3,5,6-trichloro-2-pyridinyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine is Clc1cc(Cl)c(NC2CCN3CCCCC23)nc1Cl.
What is the InChIKey of N-(3,5,6-trichloro-2-pyridinyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine?
The InChIKey is LKICPNBPBDWYKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl3N3/c14-8-7-9(15)13(18-12(8)16)17-10-4-6-19-5-2-1-3-11(10)19/h7,10-11H,1-6H2,(H,17,18).
What are the key properties of N-(3,5,6-trichloro-2-pyridinyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine?
N-(3,5,6-trichloro-2-pyridinyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine has a molecular weight of 320.65 g/mol, XLogP of 4.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5,6-trichloro-2-pyridinyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine is sourced from PubChem (CID 102750709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).