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CID 44665297

PubChem CID
44665297
Structure
CID 44665297_small.png
Molecular Formula
Status
Non-live
Molecular Weight
301.81 g/mol
Dates
  • Create:
    2010-03-11

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 44665297.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-(2,3-dihydro-1,4-benzodioxin-5-yloxy)-N,N-diethylpropan-1-amine;hydrochloride

2.1.2 InChI

InChI=1S/C15H23NO3.ClH/c1-3-16(4-2)9-6-10-17-13-7-5-8-14-15(13)19-12-11-18-14;/h5,7-8H,3-4,6,9-12H2,1-2H3;1H

2.1.3 InChIKey

DRSGUSUJMGTYBO-UHFFFAOYSA-N

2.1.4 SMILES

CCN(CC)CCCOC1=CC=CC2=C1OCCO2.Cl

2.2 Molecular Formula

C15H24ClNO3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
301.81 g/mol
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
7
Property Name
Exact Mass
Property Value
301.1444713 g/mol
Property Name
Monoisotopic Mass
Property Value
301.1444713 g/mol
Property Name
Topological Polar Surface Area
Property Value
30.9 A^2
Property Name
Heavy Atom Count
Property Value
20
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
246
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
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
2
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS