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CID 20134829

PubChem CID
20134829
Structure
CID 20134829_small.png
Molecular Formula
Status
Non-live
Molecular Weight
284.4 g/mol
Dates
  • Create:
    2007-12-05

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 20134829.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-hexylaniline;phenylmethanamine

2.1.2 InChI

InChI=1S/C12H19N.C7H9N/c1-2-3-4-5-7-11-8-6-9-12(13)10-11;8-6-7-4-2-1-3-5-7/h6,8-10H,2-5,7,13H2,1H3;1-5H,6,8H2

2.1.3 InChIKey

RJKQHENWOKOAQP-UHFFFAOYSA-N

2.1.4 SMILES

CCCCCCC1=CC(=CC=C1)N.C1=CC=C(C=C1)CN

2.2 Molecular Formula

C19H28N2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
284.4 g/mol
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
6
Property Name
Exact Mass
Property Value
284.225248902 g/mol
Property Name
Monoisotopic Mass
Property Value
284.225248902 g/mol
Property Name
Topological Polar Surface Area
Property Value
52 A^2
Property Name
Heavy Atom Count
Property Value
21
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
178
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
0
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
2
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS