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CID 39350553

PubChem CID
39350553
Structure
CID 39350553_small.png
Molecular Formula
Status
Non-live
Molecular Weight
249.15 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 39350553.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(3,4-dichlorophenoxy)ethyl-propan-2-ylazanium

2.1.2 InChI

InChI=1S/C11H15Cl2NO/c1-8(2)14-5-6-15-9-3-4-10(12)11(13)7-9/h3-4,7-8,14H,5-6H2,1-2H3/p+1

2.1.3 InChIKey

UCFAXAMWQIQDOJ-UHFFFAOYSA-O

2.1.4 SMILES

CC(C)[NH2+]CCOC1=CC(=C(C=C1)Cl)Cl

2.2 Molecular Formula

C11H16Cl2NO+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
249.15 g/mol
Property Name
XLogP3
Property Value
3.6
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
1
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
248.0608945 g/mol
Property Name
Monoisotopic Mass
Property Value
248.0608945 g/mol
Property Name
Topological Polar Surface Area
Property Value
25.8 A^2
Property Name
Heavy Atom Count
Property Value
15
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
178
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