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CID 44365047

PubChem CID
44365047
Structure
CID 44365047_small.png
Molecular Formula
Status
Non-live
Molecular Weight
313.25 g/mol
Dates
  • Create:
    2009-11-19

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 44365047.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[(1S)-2-(dipropylamino)cyclopropyl]phenol;bromide

2.1.2 InChI

InChI=1S/C15H23NO.BrH/c1-3-9-16(10-4-2)14-11-13(14)12-7-5-6-8-15(12)17;/h5-8,13-14,17H,3-4,9-11H2,1-2H3;1H/p-1/t13-,14?;/m0./s1

2.1.3 InChIKey

DOXBCNMQFJOJQY-GPFYXIAXSA-M

2.1.4 SMILES

CCCN(CCC)C1C[C@H]1C2=CC=CC=C2O.[Br-]

2.2 Molecular Formula

C15H23BrNO-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
313.25 g/mol
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
6
Property Name
Exact Mass
Property Value
312.09630 g/mol
Property Name
Monoisotopic Mass
Property Value
312.09630 g/mol
Property Name
Topological Polar Surface Area
Property Value
23.5 A^2
Property Name
Heavy Atom Count
Property Value
18
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
225
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
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
2
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS