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CID 39369694

PubChem CID
39369694
Structure
CID 39369694_small.png
Molecular Formula
Status
Non-live
Molecular Weight
270.37 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 39369694.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1S)-1-(4-propan-2-ylphenyl)-2-(pyridin-2-ylmethylamino)ethanol

2.1.2 InChI

InChI=1S/C17H22N2O/c1-13(2)14-6-8-15(9-7-14)17(20)12-18-11-16-5-3-4-10-19-16/h3-10,13,17-18,20H,11-12H2,1-2H3/t17-/m1/s1

2.1.3 InChIKey

LETKMAGVIRVNAQ-QGZVFWFLSA-N

2.1.4 SMILES

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

2.2 Molecular Formula

C17H22N2O

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
270.37 g/mol
Property Name
XLogP3-AA
Property Value
2.2
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
6
Property Name
Exact Mass
Property Value
270.173213330 g/mol
Property Name
Monoisotopic Mass
Property Value
270.173213330 g/mol
Property Name
Topological Polar Surface Area
Property Value
45.2 A^2
Property Name
Heavy Atom Count
Property Value
20
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
262
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