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CID 41495086

PubChem CID
41495086
Structure
CID 41495086_small.png
Molecular Formula
Status
Non-live
Molecular Weight
208.28 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 41495086.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2,3-dihydro-1,4-benzodioxin-6-ylmethyl(propan-2-yl)azanium

2.1.2 InChI

InChI=1S/C12H17NO2/c1-9(2)13-8-10-3-4-11-12(7-10)15-6-5-14-11/h3-4,7,9,13H,5-6,8H2,1-2H3/p+1

2.1.3 InChIKey

NNCHEGUGRXNJRD-UHFFFAOYSA-O

2.1.4 SMILES

CC(C)[NH2+]CC1=CC2=C(C=C1)OCCO2

2.2 Molecular Formula

C12H18NO2+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
208.28 g/mol
Property Name
XLogP3
Property Value
2
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Property Name
Rotatable Bond Count
Property Value
3
Property Name
Exact Mass
Property Value
208.133753817 g/mol
Property Name
Monoisotopic Mass
Property Value
208.133753817 g/mol
Property Name
Topological Polar Surface Area
Property Value
35.1 A^2
Property Name
Heavy Atom Count
Property Value
15
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
196
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
0
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Property Name
Defined Bond Stereocenter Count
Property Value
0
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Property Name
Covalently-Bonded Unit Count
Property Value
1
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS