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CID 39346638

PubChem CID
39346638
Structure
CID 39346638_small.png
Molecular Formula
Status
Non-live
Molecular Weight
243.32 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 39346638.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(4-methylphenoxy)ethyl-(pyridin-4-ylmethyl)azanium

2.1.2 InChI

InChI=1S/C15H18N2O/c1-13-2-4-15(5-3-13)18-11-10-17-12-14-6-8-16-9-7-14/h2-9,17H,10-12H2,1H3/p+1

2.1.3 InChIKey

ZMIZZBDUQDBRCL-UHFFFAOYSA-O

2.1.4 SMILES

CC1=CC=C(C=C1)OCC[NH2+]CC2=CC=NC=C2

2.2 Molecular Formula

C15H19N2O+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
243.32 g/mol
Property Name
XLogP3-AA
Property Value
2.3
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
6
Property Name
Exact Mass
Property Value
243.149738234 g/mol
Property Name
Monoisotopic Mass
Property Value
243.149738234 g/mol
Property Name
Topological Polar Surface Area
Property Value
38.7 A^2
Property Name
Heavy Atom Count
Property Value
18
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
209
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