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3-(4-(Dimethylamino)phenyl)-2-(4-methylphenyl)acrylonitrile

PubChem CID
5377626
Structure
3-(4-(Dimethylamino)phenyl)-2-(4-methylphenyl)acrylonitrile_small.png
3-(4-(Dimethylamino)phenyl)-2-(4-methylphenyl)acrylonitrile_3D_Structure.png
Molecular Formula
Synonyms
  • 21994-54-7
  • 3-(4-(Dimethylamino)phenyl)-2-(4-methylphenyl)acrylonitrile
  • NSC405115
  • NSC 405115
  • (Z)-3-[4-(dimethylamino)phenyl]-2-(4-methylphenyl)prop-2-enenitrile
Molecular Weight
262.3 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
  • Create:
    2005-03-27
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
3-(4-(Dimethylamino)phenyl)-2-(4-methylphenyl)acrylonitrile.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(Z)-3-[4-(dimethylamino)phenyl]-2-(4-methylphenyl)prop-2-enenitrile
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)

2.1.2 InChI

InChI=1S/C18H18N2/c1-14-4-8-16(9-5-14)17(13-19)12-15-6-10-18(11-7-15)20(2)3/h4-12H,1-3H3/b17-12+
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.3 InChIKey

NZDXGADMBTYPMF-SFQUDFHCSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.4 SMILES

CC1=CC=C(C=C1)/C(=C/C2=CC=C(C=C2)N(C)C)/C#N
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C18H18N2
Computed by PubChem 2.2 (PubChem release 2024.11.20)

2.3 Other Identifiers

2.3.1 CAS

21994-54-7

2.3.2 ChEMBL ID

2.3.3 NSC Number

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
262.3 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3-AA
Property Value
4.2
Reference
Computed by XLogP3 3.0 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
0
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
262.146998583 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
262.146998583 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
27 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
20
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
371
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
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
1
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)

4 Spectral Information

4.1 Mass Spectrometry

4.1.1 GC-MS

1 of 2
NIST Number
264299
Library
Main library
Total Peaks
61
m/z Top Peak
262
m/z 2nd Highest
261
m/z 3rd Highest
44
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 Biological Test Results

7.1 BioAssay Results

8 Classification

8.1 ChemIDplus

8.2 MolGenie Organic Chemistry Ontology

9 Information Sources

  1. ChEMBL
    LICENSE
    Access to the web interface of ChEMBL is made under the EBI's Terms of Use (http://www.ebi.ac.uk/Information/termsofuse.html). The ChEMBL data is made available on a Creative Commons Attribution-Share Alike 3.0 Unported License (http://creativecommons.org/licenses/by-sa/3.0/).
    http://www.ebi.ac.uk/Information/termsofuse.html
  2. ChemIDplus
    3-(4-(Dimethylamino)phenyl)-2-(4-methylphenyl)acrylonitrile
    https://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0021994547
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  3. DTP/NCI
    LICENSE
    Unless otherwise indicated, all text within NCI products is free of copyright and may be reused without our permission. Credit the National Cancer Institute as the source.
    https://www.cancer.gov/policies/copyright-reuse
  4. NIST Mass Spectrometry Data Center
    LICENSE
    Data covered by the Standard Reference Data Act of 1968 as amended.
    https://www.nist.gov/srd/public-law
    Acrylonitrile, 3-[p-(dimethylamino)phenyl]-2-p-tolyl-
    http://www.nist.gov/srd/nist1a.cfm
  5. SpectraBase
    (2Z)-3-[4-(Dimethylamino)phenyl]-2-(4-methylphenyl)-2-propenenitrile
    https://spectrabase.com/spectrum/LGBp1whITfg
  6. PubChem
  7. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
CONTENTS