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CID 47145717

PubChem CID
47145717
Structure
CID 47145717_small.png
Molecular Formula
Status
Non-live
Molecular Weight
296.79 g/mol
Dates
  • Create:
    2010-11-26

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 47145717.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-(4-chloro-2-methylphenyl)-2-(2-methylmorpholin-4-yl)propanamide

2.1.2 InChI

InChI=1S/C15H21ClN2O2/c1-10-8-13(16)4-5-14(10)17-15(19)12(3)18-6-7-20-11(2)9-18/h4-5,8,11-12H,6-7,9H2,1-3H3,(H,17,19)

2.1.3 InChIKey

CIOLTORSAFADQR-UHFFFAOYSA-N

2.1.4 SMILES

CC1CN(CCO1)C(C)C(=O)NC2=C(C=C(C=C2)Cl)C

2.2 Molecular Formula

C15H21ClN2O2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
296.79 g/mol
Property Name
XLogP3-AA
Property Value
2.6
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
3
Property Name
Exact Mass
Property Value
296.1291556 g/mol
Property Name
Monoisotopic Mass
Property Value
296.1291556 g/mol
Property Name
Topological Polar Surface Area
Property Value
41.6 A^2
Property Name
Heavy Atom Count
Property Value
20
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
340
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
2
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