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CID 60745620

PubChem CID
60745620
Structure
CID 60745620_small.png
Molecular Formula
Status
Non-live
Molecular Weight
284.19 g/mol
Dates
  • Create:
    2012-10-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 60745620.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-[(2-bromophenyl)methyl]-2-ethylmorpholine

2.1.2 InChI

InChI=1S/C13H18BrNO/c1-2-12-10-15(7-8-16-12)9-11-5-3-4-6-13(11)14/h3-6,12H,2,7-10H2,1H3

2.1.3 InChIKey

ZMCFQBHWCCUTEU-UHFFFAOYSA-N

2.1.4 SMILES

CCC1CN(CCO1)CC2=CC=CC=C2Br

2.2 Molecular Formula

C13H18BrNO

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
284.19 g/mol
Property Name
XLogP3-AA
Property Value
3
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Property Name
Rotatable Bond Count
Property Value
3
Property Name
Exact Mass
Property Value
283.05718 g/mol
Property Name
Monoisotopic Mass
Property Value
283.05718 g/mol
Property Name
Topological Polar Surface Area
Property Value
12.5 A^2
Property Name
Heavy Atom Count
Property Value
16
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
212
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
1
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