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CID 45126296

PubChem CID
45126296
Structure
CID 45126296_small.png
Molecular Formula
Status
Non-live
Molecular Weight
394.8 g/mol
Dates
  • Create:
    2010-04-23

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 45126296.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-(2-bromophenoxy)-3-(2,4,4-trimethylpentan-2-ylamino)propan-2-ol;hydrochloride

2.1.2 InChI

InChI=1S/C17H28BrNO2.ClH/c1-16(2,3)12-17(4,5)19-10-13(20)11-21-15-9-7-6-8-14(15)18;/h6-9,13,19-20H,10-12H2,1-5H3;1H

2.1.3 InChIKey

NMJPIKBGCJYRTC-UHFFFAOYSA-N

2.1.4 SMILES

CC(C)(C)CC(C)(C)NCC(COC1=CC=CC=C1Br)O.Cl

2.2 Molecular Formula

C17H29BrClNO2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
394.8 g/mol
Property Name
Hydrogen Bond Donor Count
Property Value
3
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
8
Property Name
Exact Mass
Property Value
393.10702 g/mol
Property Name
Monoisotopic Mass
Property Value
393.10702 g/mol
Property Name
Topological Polar Surface Area
Property Value
41.5 A^2
Property Name
Heavy Atom Count
Property Value
22
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
302
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
2
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS