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CID 28937580

PubChem CID
28937580
Structure
CID 28937580_small.png
Molecular Formula
Status
Non-live
Molecular Weight
210.29 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 28937580.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(2S)-4-(2-phenoxyethoxy)butan-2-yl]azanium

2.1.2 InChI

InChI=1S/C12H19NO2/c1-11(13)7-8-14-9-10-15-12-5-3-2-4-6-12/h2-6,11H,7-10,13H2,1H3/p+1/t11-/m0/s1

2.1.3 InChIKey

BPZMJXARMGTXJU-NSHDSACASA-O

2.1.4 SMILES

C[C@@H](CCOCCOC1=CC=CC=C1)[NH3+]

2.2 Molecular Formula

C12H20NO2+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
210.29 g/mol
Property Name
XLogP3
Property Value
1.6
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
7
Property Name
Exact Mass
Property Value
210.149403881 g/mol
Property Name
Monoisotopic Mass
Property Value
210.149403881 g/mol
Property Name
Topological Polar Surface Area
Property Value
46.1 A^2
Property Name
Heavy Atom Count
Property Value
15
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
147
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