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CID 39369290

PubChem CID
39369290
Structure
CID 39369290_small.png
Molecular Formula
Status
Non-live
Molecular Weight
269.77 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 39369290.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R)-N-(4-butoxy-2-methylphenyl)-2-chloropropanamide

2.1.2 InChI

InChI=1S/C14H20ClNO2/c1-4-5-8-18-12-6-7-13(10(2)9-12)16-14(17)11(3)15/h6-7,9,11H,4-5,8H2,1-3H3,(H,16,17)/t11-/m1/s1

2.1.3 InChIKey

CKPHNRSOQOHVAQ-LLVKDONJSA-N

2.1.4 SMILES

CCCCOC1=CC(=C(C=C1)NC(=O)[C@@H](C)Cl)C

2.2 Molecular Formula

C14H20ClNO2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
269.77 g/mol
Property Name
XLogP3-AA
Property Value
3.7
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Property Name
Rotatable Bond Count
Property Value
6
Property Name
Exact Mass
Property Value
269.1182566 g/mol
Property Name
Monoisotopic Mass
Property Value
269.1182566 g/mol
Property Name
Topological Polar Surface Area
Property Value
38.3 A^2
Property Name
Heavy Atom Count
Property Value
18
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
260
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