An official website of the United States government

CID 39371720

PubChem CID
39371720
Structure
CID 39371720_small.png
Molecular Formula
Status
Non-live
Molecular Weight
272.34 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 39371720.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1R)-1-(4-ethoxyphenyl)-2-(pyridin-2-ylmethylamino)ethanol

2.1.2 InChI

InChI=1S/C16H20N2O2/c1-2-20-15-8-6-13(7-9-15)16(19)12-17-11-14-5-3-4-10-18-14/h3-10,16-17,19H,2,11-12H2,1H3/t16-/m0/s1

2.1.3 InChIKey

NJFGJJJJWGSGFI-INIZCTEOSA-N

2.1.4 SMILES

CCOC1=CC=C(C=C1)[C@H](CNCC2=CC=CC=N2)O

2.2 Molecular Formula

C16H20N2O2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
272.34 g/mol
Property Name
XLogP3-AA
Property Value
1.4
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
7
Property Name
Exact Mass
Property Value
272.152477885 g/mol
Property Name
Monoisotopic Mass
Property Value
272.152477885 g/mol
Property Name
Topological Polar Surface Area
Property Value
54.4 A^2
Property Name
Heavy Atom Count
Property Value
20
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
255
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