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CID 28446742

PubChem CID
28446742
Structure
CID 28446742_small.png
Molecular Formula
Status
Non-live
Molecular Weight
270.17 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 28446742.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-bromo-3-methyl-N-[[(3R)-oxolan-3-yl]methyl]aniline

2.1.2 InChI

InChI=1S/C12H16BrNO/c1-9-6-11(2-3-12(9)13)14-7-10-4-5-15-8-10/h2-3,6,10,14H,4-5,7-8H2,1H3/t10-/m1/s1

2.1.3 InChIKey

QAXIBDHMSPLXJU-SNVBAGLBSA-N

2.1.4 SMILES

CC1=C(C=CC(=C1)NC[C@H]2CCOC2)Br

2.2 Molecular Formula

C12H16BrNO

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
270.17 g/mol
Property Name
XLogP3-AA
Property Value
3.2
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
3
Property Name
Exact Mass
Property Value
269.04153 g/mol
Property Name
Monoisotopic Mass
Property Value
269.04153 g/mol
Property Name
Topological Polar Surface Area
Property Value
21.3 A^2
Property Name
Heavy Atom Count
Property Value
15
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
200
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