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CID 42079247

PubChem CID
42079247
Structure
CID 42079247_small.png
Molecular Formula
Status
Non-live
Molecular Weight
300.21 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 42079247.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(2R)-4-(2-bromophenyl)-6,6-dimethylmorpholin-2-yl]methylazanium

2.1.2 InChI

InChI=1S/C13H19BrN2O/c1-13(2)9-16(8-10(7-15)17-13)12-6-4-3-5-11(12)14/h3-6,10H,7-9,15H2,1-2H3/p+1/t10-/m1/s1

2.1.3 InChIKey

ZGPPSTYRDDEPFI-SNVBAGLBSA-O

2.1.4 SMILES

CC1(CN(C[C@H](O1)C[NH3+])C2=CC=CC=C2Br)C

2.2 Molecular Formula

C13H20BrN2O+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
300.21 g/mol
Property Name
XLogP3-AA
Property Value
2.1
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Property Name
Rotatable Bond Count
Property Value
2
Property Name
Exact Mass
Property Value
299.07590 g/mol
Property Name
Monoisotopic Mass
Property Value
299.07590 g/mol
Property Name
Topological Polar Surface Area
Property Value
40.1 A^2
Property Name
Heavy Atom Count
Property Value
17
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
260
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
1
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