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CID 63967813

PubChem CID
63967813
Structure
CID 63967813_small.png
Molecular Formula
Status
Non-live
Molecular Weight
266.18 g/mol
Dates
  • Create:
    2012-10-23

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 63967813.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3Z)-3-(6-bromo-3,4-dihydro-1H-naphthalen-2-ylidene)propan-1-amine

2.1.2 InChI

InChI=1S/C13H16BrN/c14-13-6-5-11-8-10(2-1-7-15)3-4-12(11)9-13/h2,5-6,9H,1,3-4,7-8,15H2/b10-2-

2.1.3 InChIKey

QUUFQIBNBJOVBH-SGAXSIHGSA-N

2.1.4 SMILES

C\1CC2=C(C/C1=C\CCN)C=CC(=C2)Br

2.2 Molecular Formula

C13H16BrN

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
266.18 g/mol
Property Name
XLogP3-AA
Property Value
2.8
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
1
Property Name
Rotatable Bond Count
Property Value
2
Property Name
Exact Mass
Property Value
265.04661 g/mol
Property Name
Monoisotopic Mass
Property Value
265.04661 g/mol
Property Name
Topological Polar Surface Area
Property Value
26 A^2
Property Name
Heavy Atom Count
Property Value
15
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
237
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
0
Property Name
Defined Bond Stereocenter Count
Property Value
1
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