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CID 40524420

PubChem CID
40524420
Structure
CID 40524420_small.png
Molecular Formula
Status
Non-live
Molecular Weight
193.28 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 40524420.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R)-1-anilino-2-methylpentan-2-ol

2.1.2 InChI

InChI=1S/C12H19NO/c1-3-9-12(2,14)10-13-11-7-5-4-6-8-11/h4-8,13-14H,3,9-10H2,1-2H3/t12-/m1/s1

2.1.3 InChIKey

FIJVWFFDRPCVTK-GFCCVEGCSA-N

2.1.4 SMILES

CCC[C@](C)(CNC1=CC=CC=C1)O

2.2 Molecular Formula

C12H19NO

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
193.28 g/mol
Property Name
XLogP3-AA
Property Value
2.7
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
193.146664230 g/mol
Property Name
Monoisotopic Mass
Property Value
193.146664230 g/mol
Property Name
Topological Polar Surface Area
Property Value
32.3 A^2
Property Name
Heavy Atom Count
Property Value
14
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
154
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