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CID 28565818

PubChem CID
28565818
Structure
CID 28565818_small.png
Molecular Formula
Status
Non-live
Molecular Weight
192.32 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 28565818.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(2R)-butan-2-yl]-(3-phenylpropyl)azanium

2.1.2 InChI

InChI=1S/C13H21N/c1-3-12(2)14-11-7-10-13-8-5-4-6-9-13/h4-6,8-9,12,14H,3,7,10-11H2,1-2H3/p+1/t12-/m1/s1

2.1.3 InChIKey

NTMRYTQMJANQIH-GFCCVEGCSA-O

2.1.4 SMILES

CC[C@@H](C)[NH2+]CCCC1=CC=CC=C1

2.2 Molecular Formula

C13H22N+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
192.32 g/mol
Property Name
XLogP3-AA
Property Value
3.4
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
0
Property Name
Rotatable Bond Count
Property Value
6
Property Name
Exact Mass
Property Value
192.175224706 g/mol
Property Name
Monoisotopic Mass
Property Value
192.175224706 g/mol
Property Name
Topological Polar Surface Area
Property Value
16.6 A^2
Property Name
Heavy Atom Count
Property Value
14
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
127
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