An official website of the United States government

CID 51869224

PubChem CID
51869224
Structure
CID 51869224_small.png
Molecular Formula
Status
Non-live
Molecular Weight
285.36 g/mol
Dates
  • Create:
    2011-05-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 51869224.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[3-[2-(3,5-dimethylanilino)-2-oxoethoxy]phenyl]methylazanium

2.1.2 InChI

InChI=1S/C17H20N2O2/c1-12-6-13(2)8-15(7-12)19-17(20)11-21-16-5-3-4-14(9-16)10-18/h3-9H,10-11,18H2,1-2H3,(H,19,20)/p+1

2.1.3 InChIKey

WMJGEJSXHFTAOL-UHFFFAOYSA-O

2.1.4 SMILES

CC1=CC(=CC(=C1)NC(=O)COC2=CC=CC(=C2)C[NH3+])C

2.2 Molecular Formula

C17H21N2O2+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
285.36 g/mol
Property Name
XLogP3-AA
Property Value
2.4
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
5
Property Name
Exact Mass
Property Value
285.160302917 g/mol
Property Name
Monoisotopic Mass
Property Value
285.160302917 g/mol
Property Name
Topological Polar Surface Area
Property Value
66 A^2
Property Name
Heavy Atom Count
Property Value
21
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
325
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