An official website of the United States government

2-Benzo[b][1]benzoxepinamine

PubChem CID
1382017
Structure
2-Benzo[b][1]benzoxepinamine_small.png
2-Benzo[b][1]benzoxepinamine_3D_Structure.png
Molecular Formula
Synonyms
  • dibenzo[b,f]oxepin-3-amine
  • 2-benzo[b][1]benzoxepinamine
  • benzo[b][1]benzoxepin-2-amine
  • 696649-84-0
  • dibenzo[{b},{f}]oxepin-3-ylamine
Molecular Weight
209.24 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2005-07-11
  • Modify:
    2024-12-07
Description
2-benzo[b][1]benzoxepinamine is an organic heterotricyclic compound.

1 Structures

1.1 2D Structure

Chemical Structure Depiction
2-Benzo[b][1]benzoxepinamine.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

benzo[b][1]benzoxepin-2-amine
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

2.1.2 InChI

InChI=1S/C14H11NO/c15-12-8-7-11-6-5-10-3-1-2-4-13(10)16-14(11)9-12/h1-9H,15H2
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.3 InChIKey

WPLLFHWVTWVHAF-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.4 SMILES

C1=CC=C2C(=C1)C=CC3=C(O2)C=C(C=C3)N
Computed by OEChem 2.3.0 (PubChem release 2021.05.07)

2.2 Molecular Formula

C14H11NO
Computed by PubChem 2.1 (PubChem release 2021.05.07)

2.3 Other Identifiers

2.3.1 ChEBI ID

2.3.2 ChEMBL ID

2.3.3 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
209.24 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
3.3
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
209.084063974 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
209.084063974 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
35.2Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
16
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
276
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2011.04.04)

3.2 Experimental Properties

3.2.1 Solubility

12.3 [ug/mL] (The mean of the results at pH 7.4)

4 Spectral Information

4.1 1D NMR Spectra

4.1.1 1H NMR Spectra

Copyright
Copyright © 2016-2024 Chemical Block, Russia, Leninsky Prospect 47 - Database Compilation Copyright © 2016-2021 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
Thumbnail

4.2 Mass Spectrometry

4.2.1 GC-MS

1 of 2
NIST Number
304767
Library
Main library
Total Peaks
121
m/z Top Peak
209
m/z 2nd Highest
180
m/z 3rd Highest
152
Thumbnail
Thumbnail
2 of 2
Source of Spectrum
AD-0-2532-0
Copyright
Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
Thumbnail

6 Chemical Vendors

7 Patents

7.1 Depositor-Supplied Patent Identifiers

7.2 WIPO PATENTSCOPE

8 Biological Test Results

8.1 BioAssay Results

9 Classification

9.1 ChEBI Ontology

9.2 MolGenie Organic Chemistry Ontology

10 Information Sources

CONTENTS