An official website of the United States government

CID 28615433

PubChem CID
28615433
Structure
CID 28615433_small.png
Molecular Formula
Status
Non-live
Molecular Weight
281.41 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 28615433.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(diethylamino)ethyl-[(3-ethoxy-4-methoxyphenyl)methyl]azanium

2.1.2 InChI

InChI=1S/C16H28N2O2/c1-5-18(6-2)11-10-17-13-14-8-9-15(19-4)16(12-14)20-7-3/h8-9,12,17H,5-7,10-11,13H2,1-4H3/p+1

2.1.3 InChIKey

KJGBEJMBAGVAHD-UHFFFAOYSA-O

2.1.4 SMILES

CCN(CC)CC[NH2+]CC1=CC(=C(C=C1)OC)OCC

2.2 Molecular Formula

C16H29N2O2+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
281.41 g/mol
Property Name
XLogP3
Property Value
2.3
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
10
Property Name
Exact Mass
Property Value
281.222903172 g/mol
Property Name
Monoisotopic Mass
Property Value
281.222903172 g/mol
Property Name
Topological Polar Surface Area
Property Value
38.3 A^2
Property Name
Heavy Atom Count
Property Value
20
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
235
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