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CID 93439661

PubChem CID
93439661
Structure
CID 93439661_small.png
Molecular Formula
Status
Non-live
Molecular Weight
317.29 g/mol
Dates
  • Create:
    2015-12-10

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 93439661.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-N-[(4-bromothiophen-2-yl)methyl]-2-piperidin-1-ylpropan-1-amine

2.1.2 InChI

InChI=1S/C13H21BrN2S/c1-11(16-5-3-2-4-6-16)8-15-9-13-7-12(14)10-17-13/h7,10-11,15H,2-6,8-9H2,1H3/t11-/m0/s1

2.1.3 InChIKey

BNSULDOWJZADRK-NSHDSACASA-N

2.1.4 SMILES

C[C@@H](CNCC1=CC(=CS1)Br)N2CCCCC2

2.2 Molecular Formula

C13H21BrN2S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
317.29 g/mol
Property Name
XLogP3-AA
Property Value
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
316.06088 g/mol
Property Name
Monoisotopic Mass
Property Value
316.06088 g/mol
Property Name
Topological Polar Surface Area
Property Value
43.5 A^2
Property Name
Heavy Atom Count
Property Value
17
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
221
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