N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine

C16H22N2O2 — CID 43583512

IUPACN-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine
SMILESc1cc(CNC2CN3CCC2CC3)c2c(c1)OCCO2
InChIInChI=1S/C16H22N2O2/c1-2-13(16-15(3-1)19-8-9-20-16)10-17-14-11-18-6-4-12(14)5-7-18/h1-3,12,14,17H,4-11H2
InChIKeyICQDLSRSDKEMSN-UHFFFAOYSA-N
MW274.36 g/mol
LogP1.64
Rot. Bonds3

About N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine

N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine (PubChem CID 43583512) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine
PubChem CID43583512
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine
SMILESc1cc(CNC2CN3CCC2CC3)c2c(c1)OCCO2
InChIInChI=1S/C16H22N2O2/c1-2-13(16-15(3-1)19-8-9-20-16)10-17-14-11-18-6-4-12(14)5-7-18/h1-3,12,14,17H,4-11H2
InChIKeyICQDLSRSDKEMSN-UHFFFAOYSA-N
XLogP1.64
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine with MolForge

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Related Compounds

2-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)oxolan-3-amine
CID 103864396
[2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)cyclopentyl]methanol
CID 103700403
N-[(2-chlorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride
CID 17158962
N-[(2-iodophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 142748266
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-ethylcyclohexan-1-amine
CID 43709254
cyclopropyl-[(3S,4S)-4-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)-3-ethylpiperidin-1-yl]methanone
CID 97026978
1-[(3S,4S)-4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-3-methylpiperidin-1-yl]ethanone
CID 97093585
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-pyrimidin-2-ylpiperidin-4-amine
CID 56795837
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 43804095
1-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)methanamine
CID 43583314
N-[[2-(ethoxymethyl)phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 60924538
N-(1H-benzimidazol-4-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 10377720

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine (CID 43583512) is N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine is c1cc(CNC2CN3CCC2CC3)c2c(c1)OCCO2.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine?
The InChIKey is ICQDLSRSDKEMSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-2-13(16-15(3-1)19-8-9-20-16)10-17-14-11-18-6-4-12(14)5-7-18/h1-3,12,14,17H,4-11H2.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine?
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine has a molecular weight of 274.36 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine is sourced from PubChem (CID 43583512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).