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CID 61861173

PubChem CID
61861173
Structure
CID 61861173_small.png
Molecular Formula
Status
Non-live
Molecular Weight
257.37 g/mol
Dates
  • Create:
    2012-10-22

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 61861173.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[(2-piperidin-1-ylpropylamino)methyl]benzonitrile

2.1.2 InChI

InChI=1S/C16H23N3/c1-14(19-9-5-2-6-10-19)12-18-13-16-8-4-3-7-15(16)11-17/h3-4,7-8,14,18H,2,5-6,9-10,12-13H2,1H3

2.1.3 InChIKey

LRPWAVPKEGGJEL-UHFFFAOYSA-N

2.1.4 SMILES

CC(CNCC1=CC=CC=C1C#N)N2CCCCC2

2.2 Molecular Formula

C16H23N3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
257.37 g/mol
Property Name
XLogP3-AA
Property Value
2.3
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
257.189197746 g/mol
Property Name
Monoisotopic Mass
Property Value
257.189197746 g/mol
Property Name
Topological Polar Surface Area
Property Value
39.1 A^2
Property Name
Heavy Atom Count
Property Value
19
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
300
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
1
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