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CID 28119296

PubChem CID
28119296
Structure
CID 28119296_small.png
Molecular Formula
Status
Non-live
Molecular Weight
271.33 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 28119296.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[3-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylazanium

2.1.2 InChI

InChI=1S/C16H18N2O2/c1-12-5-7-14(8-6-12)18-16(19)11-20-15-4-2-3-13(9-15)10-17/h2-9H,10-11,17H2,1H3,(H,18,19)/p+1

2.1.3 InChIKey

OZBHXWFVLRPKGW-UHFFFAOYSA-O

2.1.4 SMILES

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

2.2 Molecular Formula

C16H19N2O2+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
271.33 g/mol
Property Name
XLogP3
Property Value
2
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
271.144652853 g/mol
Property Name
Monoisotopic Mass
Property Value
271.144652853 g/mol
Property Name
Topological Polar Surface Area
Property Value
66 A^2
Property Name
Heavy Atom Count
Property Value
20
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
301
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