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CID 39376450

PubChem CID
39376450
Structure
CID 39376450_small.png
Molecular Formula
Status
Non-live
Molecular Weight
277.36 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 39376450.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-[(2R)-2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]piperazine-1-carbaldehyde

2.1.2 InChI

InChI=1S/C15H23N3O2/c1-16(2)14-5-3-13(4-6-14)15(20)11-17-7-9-18(12-19)10-8-17/h3-6,12,15,20H,7-11H2,1-2H3/t15-/m0/s1

2.1.3 InChIKey

GFQPSVCVWQSRTA-HNNXBMFYSA-N

2.1.4 SMILES

CN(C)C1=CC=C(C=C1)[C@H](CN2CCN(CC2)C=O)O

2.2 Molecular Formula

C15H23N3O2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
277.36 g/mol
Property Name
XLogP3-AA
Property Value
0.5
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
277.17902698 g/mol
Property Name
Monoisotopic Mass
Property Value
277.17902698 g/mol
Property Name
Topological Polar Surface Area
Property Value
47 A^2
Property Name
Heavy Atom Count
Property Value
20
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
295
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