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2-(2,6-Dimethylphenoxy)-1-propanamine

PubChem CID
14796873
Structure
2-(2,6-Dimethylphenoxy)-1-propanamine_small.png
2-(2,6-Dimethylphenoxy)-1-propanamine_3D_Structure.png
Molecular Formula
Synonyms
  • 26583-71-1
  • 2-(2,6-dimethylphenoxy)propan-1-amine
  • 1-Propanamine, 2-(2,6-dimethylphenoxy)-
  • EV5U95DPG4
  • 2-(2,6-Dimethylphenoxy)-1-propanamine
Molecular Weight
179.26 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
  • Create:
    2007-02-09
  • Modify:
    2025-01-11

1 Structures

1.1 2D Structure

Chemical Structure Depiction
2-(2,6-Dimethylphenoxy)-1-propanamine.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(2,6-dimethylphenoxy)propan-1-amine
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)

2.1.2 InChI

InChI=1S/C11H17NO/c1-8-5-4-6-9(2)11(8)13-10(3)7-12/h4-6,10H,7,12H2,1-3H3
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.3 InChIKey

ILXUQFOWTYCVEK-UHFFFAOYSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.4 SMILES

CC1=C(C(=CC=C1)C)OC(C)CN
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C11H17NO
Computed by PubChem 2.2 (PubChem release 2024.11.20)

2.3 Other Identifiers

2.3.1 CAS

26583-71-1

2.3.2 UNII

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
179.26 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3-AA
Property Value
2.1
Reference
Computed by XLogP3 3.0 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
179.131014166 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
179.131014166 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
35.3 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
13
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
139
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
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
1
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 2021.05.07)

4 Spectral Information

4.1 IR Spectra

4.1.1 FTIR Spectra

1 of 2
Instrument Name
Bruker IFS 85
Technique
Cell
Copyright
Copyright © 1989, 1990-2024 Wiley-VCH Verlag GmbH & Co. KGaA. All Rights Reserved.
Thumbnail
Thumbnail
2 of 2
Instrument Name
Bruker IFS 85
Technique
Cell
Copyright
Copyright © 1989, 1990-2024 Wiley-VCH Verlag GmbH & Co. KGaA. All Rights Reserved.
Thumbnail
Thumbnail

6 Chemical Vendors

7 Patents

7.1 Depositor-Supplied Patent Identifiers

7.2 Chemical Co-Occurrences in Patents

7.3 Chemical-Disease Co-Occurrences in Patents

8 Classification

8.1 ChemIDplus

9 Information Sources

  1. ChemIDplus
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  2. FDA Global Substance Registration System (GSRS)
    LICENSE
    Unless otherwise noted, the contents of the FDA website (www.fda.gov), both text and graphics, are not copyrighted. They are in the public domain and may be republished, reprinted and otherwise used freely by anyone without the need to obtain permission from FDA. Credit to the U.S. Food and Drug Administration as the source is appreciated but not required.
    https://www.fda.gov/about-fda/about-website/website-policies#linking
  3. SpectraBase
    1-Propanamine, 2-(2,6-dimethylphenoxy)-
    https://spectrabase.com/spectrum/DqMJzXj2MG7
    1-Propanamine, 2-(2,6-dimethylphenoxy)- 2-(2,6-Xylyloxy)propylamine
    https://spectrabase.com/spectrum/5d7KcBjT03Q
  4. PubChem
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