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CID 39384938

PubChem CID
39384938
Structure
CID 39384938_small.png
Molecular Formula
Status
Non-live
Molecular Weight
284.4 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 39384938.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1S)-1-(4-tert-butylphenyl)-2-(pyridin-2-ylmethylamino)ethanol

2.1.2 InChI

InChI=1S/C18H24N2O/c1-18(2,3)15-9-7-14(8-10-15)17(21)13-19-12-16-6-4-5-11-20-16/h4-11,17,19,21H,12-13H2,1-3H3/t17-/m1/s1

2.1.3 InChIKey

DEWWUBMEBHFACQ-QGZVFWFLSA-N

2.1.4 SMILES

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

2.2 Molecular Formula

C18H24N2O

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
284.4 g/mol
Property Name
XLogP3-AA
Property Value
2.8
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
284.188863393 g/mol
Property Name
Monoisotopic Mass
Property Value
284.188863393 g/mol
Property Name
Topological Polar Surface Area
Property Value
45.2 A^2
Property Name
Heavy Atom Count
Property Value
21
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
292
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