1-[(2-bromophenoxy)methyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine

C16H22BrNO — CID 3630023

IUPAC1-[(2-bromophenoxy)methyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine
SMILESBrc1ccccc1OCC1CCCN2CCCCC12
InChIInChI=1S/C16H22BrNO/c17-14-7-1-2-9-16(14)19-12-13-6-5-11-18-10-4-3-8-15(13)18/h1-2,7,9,13,15H,3-6,8,10-12H2
InChIKeyVGQWGKXQMOVTKY-UHFFFAOYSA-N
MW324.26 g/mol
LogP4.09
Rot. Bonds3

About 1-[(2-bromophenoxy)methyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine

1-[(2-bromophenoxy)methyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine (PubChem CID 3630023) has the molecular formula C16H22BrNO and a molecular weight of 324.26 g/mol. Its IUPAC name is 1-[(2-bromophenoxy)methyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine.

Molecular Properties

Compound Name1-[(2-bromophenoxy)methyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine
PubChem CID3630023
Molecular FormulaC16H22BrNO
Molecular Weight324.26 g/mol
Exact Mass323.09
IUPAC Name1-[(2-bromophenoxy)methyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine
SMILESBrc1ccccc1OCC1CCCN2CCCCC12
InChIInChI=1S/C16H22BrNO/c17-14-7-1-2-9-16(14)19-12-13-6-5-11-18-10-4-3-8-15(13)18/h1-2,7,9,13,15H,3-6,8,10-12H2
InChIKeyVGQWGKXQMOVTKY-UHFFFAOYSA-N
XLogP4.09
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.26
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromophenoxy)methyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine?
The IUPAC name of 1-[(2-bromophenoxy)methyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine (CID 3630023) is 1-[(2-bromophenoxy)methyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine.
What is the SMILES notation for 1-[(2-bromophenoxy)methyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine?
The canonical SMILES for 1-[(2-bromophenoxy)methyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine is Brc1ccccc1OCC1CCCN2CCCCC12.
What is the InChIKey of 1-[(2-bromophenoxy)methyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine?
The InChIKey is VGQWGKXQMOVTKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO/c17-14-7-1-2-9-16(14)19-12-13-6-5-11-18-10-4-3-8-15(13)18/h1-2,7,9,13,15H,3-6,8,10-12H2.
What are the key properties of 1-[(2-bromophenoxy)methyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine?
1-[(2-bromophenoxy)methyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine has a molecular weight of 324.26 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromophenoxy)methyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine is sourced from PubChem (CID 3630023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).