3-(2,3-dihydro-1,4-benzodioxin-6-yl)-9-methyl-9-azabicyclo[3.3.1]non-2-ene

C17H21NO2 — CID 171974636

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-yl)-9-methyl-9-azabicyclo[3.3.1]non-2-ene
SMILESCN1C2C=C(c3ccc4c(c3)OCCO4)CC1CCC2
InChIInChI=1S/C17H21NO2/c1-18-14-3-2-4-15(18)10-13(9-14)12-5-6-16-17(11-12)20-8-7-19-16/h5-6,9,11,14-15H,2-4,7-8,10H2,1H3
InChIKeyPMVWLIBWIBLUFG-UHFFFAOYSA-N
MW271.36 g/mol
LogP3.10
Rot. Bonds1

About 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-9-methyl-9-azabicyclo[3.3.1]non-2-ene

3-(2,3-dihydro-1,4-benzodioxin-6-yl)-9-methyl-9-azabicyclo[3.3.1]non-2-ene (PubChem CID 171974636) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-9-methyl-9-azabicyclo[3.3.1]non-2-ene.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-9-methyl-9-azabicyclo[3.3.1]non-2-ene
PubChem CID171974636
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-9-methyl-9-azabicyclo[3.3.1]non-2-ene
SMILESCN1C2C=C(c3ccc4c(c3)OCCO4)CC1CCC2
InChIInChI=1S/C17H21NO2/c1-18-14-3-2-4-15(18)10-13(9-14)12-5-6-16-17(11-12)20-8-7-19-16/h5-6,9,11,14-15H,2-4,7-8,10H2,1H3
InChIKeyPMVWLIBWIBLUFG-UHFFFAOYSA-N
XLogP3.10
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-9-methyl-9-azabicyclo[3.3.1]non-2-ene with MolForge

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Related Compounds

9-[4-(9-methyl-9-azabicyclo[3.3.1]non-2-en-3-yl)phenyl]carbazole
CID 171967830
8-methyl-3-[3-methyl-4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene
CID 171975237
tert-butyl 3-(9-methyl-9-azabicyclo[3.3.1]non-2-en-3-yl)benzoate
CID 171972602
8-methyl-3-(6-pyrrolidin-1-ylnaphthalen-2-yl)-8-azabicyclo[3.2.1]oct-2-ene
CID 22143387
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-azabicyclo[3.2.1]oct-2-ene
CID 114244219
3,9-dimethyl-9-azabicyclo[3.3.1]non-2-ene
CID 138582721
2-methyl-6-(9-methyl-9-azabicyclo[3.3.1]non-2-en-3-yl)pyrazolo[1,5-a]pyrimidine
CID 171974754
3-[3-methoxy-5-(trifluoromethyl)phenyl]-9-methyl-9-azabicyclo[3.3.1]non-2-ene
CID 171973439
1-[6-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)naphthalen-2-yl]oxyethanethiol
CID 139927099
3-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopent-2-en-1-ol
CID 65174066
2,3-dihydro-1,4-benzodioxin-6-yl-(3-phenyl-8-azabicyclo[3.2.1]oct-2-en-8-yl)methanone
CID 67175440
benzyl 7-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171967715

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-9-methyl-9-azabicyclo[3.3.1]non-2-ene?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-9-methyl-9-azabicyclo[3.3.1]non-2-ene (CID 171974636) is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-9-methyl-9-azabicyclo[3.3.1]non-2-ene.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-9-methyl-9-azabicyclo[3.3.1]non-2-ene?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-9-methyl-9-azabicyclo[3.3.1]non-2-ene is CN1C2C=C(c3ccc4c(c3)OCCO4)CC1CCC2.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-9-methyl-9-azabicyclo[3.3.1]non-2-ene?
The InChIKey is PMVWLIBWIBLUFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2/c1-18-14-3-2-4-15(18)10-13(9-14)12-5-6-16-17(11-12)20-8-7-19-16/h5-6,9,11,14-15H,2-4,7-8,10H2,1H3.
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-9-methyl-9-azabicyclo[3.3.1]non-2-ene?
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-9-methyl-9-azabicyclo[3.3.1]non-2-ene has a molecular weight of 271.36 g/mol, XLogP of 3.10, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-9-methyl-9-azabicyclo[3.3.1]non-2-ene is sourced from PubChem (CID 171974636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).