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CID 21685886

PubChem CID
21685886
Structure
CID 21685886_small.png
Molecular Formula
Status
Non-live
Molecular Weight
257.33 g/mol
Dates
  • Create:
    2007-12-05

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 21685886.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

diphenylmethanamine;propanoic acid

2.1.2 InChI

InChI=1S/C13H13N.C3H6O2/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-2-3(4)5/h1-10,13H,14H2;2H2,1H3,(H,4,5)

2.1.3 InChIKey

IGXHFMMZYQGVFO-UHFFFAOYSA-N

2.1.4 SMILES

CCC(=O)O.C1=CC=C(C=C1)C(C2=CC=CC=C2)N

2.2 Molecular Formula

C16H19NO2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
257.33 g/mol
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
3
Property Name
Exact Mass
Property Value
257.141578849 g/mol
Property Name
Monoisotopic Mass
Property Value
257.141578849 g/mol
Property Name
Topological Polar Surface Area
Property Value
63.3 A^2
Property Name
Heavy Atom Count
Property Value
19
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
177
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
2
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS