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CID 42309951

PubChem CID
42309951
Structure
CID 42309951_small.png
Molecular Formula
Status
Non-live
Molecular Weight
179.24 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 42309951.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[2-[benzyl(methyl)amino]-2-oxoethyl]azanium

2.1.2 InChI

InChI=1S/C10H14N2O/c1-12(10(13)7-11)8-9-5-3-2-4-6-9/h2-6H,7-8,11H2,1H3/p+1

2.1.3 InChIKey

QWWIKWIQIRVSIC-UHFFFAOYSA-O

2.1.4 SMILES

CN(CC1=CC=CC=C1)C(=O)C[NH3+]

2.2 Molecular Formula

C10H15N2O+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
179.24 g/mol
Property Name
XLogP3-AA
Property Value
0.3
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
1
Property Name
Rotatable Bond Count
Property Value
3
Property Name
Exact Mass
Property Value
179.118438106 g/mol
Property Name
Monoisotopic Mass
Property Value
179.118438106 g/mol
Property Name
Topological Polar Surface Area
Property Value
48 A^2
Property Name
Heavy Atom Count
Property Value
13
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
164
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