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2-Cyclohexyl-2-(4-methoxyphenyl)-N,N-dimethylethylamine

PubChem CID
15345869
Structure
2-Cyclohexyl-2-(4-methoxyphenyl)-N,N-dimethylethylamine_small.png
2-Cyclohexyl-2-(4-methoxyphenyl)-N,N-dimethylethylamine_3D_Structure.png
Molecular Formula
Synonyms
  • Deoxy Venlafaxine
  • 1076199-92-2
  • Deoxyvenlafaxine
  • 2-Cyclohexyl-2-(4-methoxyphenyl)-N,N-dimethylethylamine
  • (+/-)-Deoxy venlafaxine
Molecular Weight
261.4 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2007-02-09
  • Modify:
    2025-01-11

1 Structures

1.1 2D Structure

Chemical Structure Depiction
2-Cyclohexyl-2-(4-methoxyphenyl)-N,N-dimethylethylamine.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-cyclohexyl-2-(4-methoxyphenyl)-N,N-dimethylethanamine
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C17H27NO/c1-18(2)13-17(14-7-5-4-6-8-14)15-9-11-16(19-3)12-10-15/h9-12,14,17H,4-8,13H2,1-3H3
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

RELISZWQPGCXDE-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

CN(C)CC(C1CCCCC1)C2=CC=C(C=C2)OC
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C17H27NO
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 CAS

1076199-92-2

2.3.2 European Community (EC) Number

999-873-7

2.3.3 UNII

2.3.4 Nikkaji Number

2.3.5 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
261.4 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
4.7
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
261.209264485 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
261.209264485 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
12.5 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
19
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
240
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
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 2021.10.14)

5 Chemical Vendors

6 Safety and Hazards

6.1 Hazards Identification

6.1.1 GHS Classification

Pictogram(s)
Irritant
Health Hazard
Environmental Hazard
Signal
Warning
GHS Hazard Statements

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

H361fd (100%): Suspected of damaging fertility; Suspected of damaging the unborn child [Warning Reproductive toxicity]

H362 (100%): May cause harm to breast-fed children [Reproductive toxicity, effects on or via lactation]

H411 (100%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

Precautionary Statement Codes

P203, P260, P263, P264, P264+P265, P270, P273, P280, P301+P317, P305+P351+P338, P318, P330, P337+P317, P391, P405, and P501

(The corresponding statement to each P-code can be found at the GHS Classification page.)

ECHA C&L Notifications Summary
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

6.1.2 Hazard Classes and Categories

Acute Tox. 4 (100%)

Eye Irrit. 2 (100%)

Repr. 2 (100%)

Lact. (100%)

Aquatic Chronic 2 (100%)

7 Patents

7.1 Depositor-Supplied Patent Identifiers

7.2 WIPO PATENTSCOPE

8 Classification

8.1 ChemIDplus

8.2 MolGenie Organic Chemistry Ontology

9 Information Sources

  1. ChemIDplus
    2-Cyclohexyl-2-(4-methoxyphenyl)-N,N-dimethylethylamine
    https://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=1076199922
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  2. European Chemicals Agency (ECHA)
    LICENSE
    Use of the information, documents and data from the ECHA website is subject to the terms and conditions of this Legal Notice, and subject to other binding limitations provided for under applicable law, the information, documents and data made available on the ECHA website may be reproduced, distributed and/or used, totally or in part, for non-commercial purposes provided that ECHA is acknowledged as the source: "Source: European Chemicals Agency, http://echa.europa.eu/". Such acknowledgement must be included in each copy of the material. ECHA permits and encourages organisations and individuals to create links to the ECHA website under the following cumulative conditions: Links can only be made to webpages that provide a link to the Legal Notice page.
    https://echa.europa.eu/web/guest/legal-notice
    InChI=1S/C17H27NO/c1-18(2)13-17(14-7-5-4-6-8-14)15-9-11-16(19-3)12-10-15/h9-12,14,17H,4-8,13H2,1-3H3
    https://echa.europa.eu
    InChI=1S/C17H27NO/c1-18(2)13-17(14-7-5-4-6-8-14)15-9-11-16(19-3)12-10-15/h9-12,14,17H,4-8,13H2,1-3H3 (EC: 999-873-7)
    https://echa.europa.eu/information-on-chemicals/cl-inventory-database/-/discli/details/386868
  3. 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
    2-CYCLOHEXYL-2-(4-METHOXYPHENYL)-N,N-DIMETHYLETHYLAMINE
    https://gsrs.ncats.nih.gov/ginas/app/beta/substances/2CH6VK3N06
  4. Japan Chemical Substance Dictionary (Nikkaji)
  5. Wikidata
    2-cyclohexyl-2-(4-methoxyphenyl)-N,N-dimethylethylamine
    https://www.wikidata.org/wiki/Q27254559
  6. PubChem
  7. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
  8. PATENTSCOPE (WIPO)
  9. NCBI
CONTENTS