An official website of the United States government

CID 28410304

PubChem CID
28410304
Structure
CID 28410304_small.png
Molecular Formula
Status
Non-live
Molecular Weight
257.31 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 28410304.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[amino-[4-(2-phenoxyethoxy)phenyl]methylidene]azanium

2.1.2 InChI

InChI=1S/C15H16N2O2/c16-15(17)12-6-8-14(9-7-12)19-11-10-18-13-4-2-1-3-5-13/h1-9H,10-11H2,(H3,16,17)/p+1

2.1.3 InChIKey

GRLAMCATZCAXMT-UHFFFAOYSA-O

2.1.4 SMILES

C1=CC=C(C=C1)OCCOC2=CC=C(C=C2)C(=[NH2+])N

2.2 Molecular Formula

C15H17N2O2+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
257.31 g/mol
Property Name
XLogP3
Property Value
2.8
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Property Name
Rotatable Bond Count
Property Value
6
Property Name
Exact Mass
Property Value
257.129002789 g/mol
Property Name
Monoisotopic Mass
Property Value
257.129002789 g/mol
Property Name
Topological Polar Surface Area
Property Value
70.1 A^2
Property Name
Heavy Atom Count
Property Value
19
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
264
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