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Benzenamine, 4-methyl-N-[(4-nitrophenyl)methylene]-

PubChem CID
617549
Structure
Benzenamine, 4-methyl-N-[(4-nitrophenyl)methylene]-_small.png
Benzenamine, 4-methyl-N-[(4-nitrophenyl)methylene]-_3D_Structure.png
Benzenamine, 4-methyl-N-[(4-nitrophenyl)methylene]-__Crystal_Structure.png
Molecular Formula
Synonyms
  • 730-39-2
  • Benzenamine, 4-methyl-N-[(4-nitrophenyl)methylene]-
  • N-(4-methylphenyl)-1-(4-nitrophenyl)methanimine
  • SCHEMBL8991377
  • DTXSID70347055
Molecular Weight
240.26 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2005-03-27
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Benzenamine, 4-methyl-N-[(4-nitrophenyl)methylene]-.png

1.2 3D Conformer

1.3 Crystal Structures

1 of 2
View All
COD Number
Associated Article
Cole, Jacqueline M.; Howard, Judith A. K.; McIntyre, Garry J.. Influence of hydrogen bonding on the second harmonic generation effect: neutron diffraction study of 4-nitro-4'-methylbenzylidene aniline. Acta Crystallographica Section B 2001;57(3):410-414. DOI: 10.1107/S0108768101002154
Crystal Structure Depiction
Crystal Structure Depiction
Hermann-Mauguin space group symbol
P 1 c 1
Hall space group symbol
P -2yc
Space group number
7
a
7.305 Å
b
11.495 Å
c
7.240 Å
α
90.00 °
β
109.71 °
γ
90.00 °
Z
2
Z'
1
Residual factor
.0326
Weighted residual factor
.0470

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-(4-methylphenyl)-1-(4-nitrophenyl)methanimine
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C14H12N2O2/c1-11-2-6-13(7-3-11)15-10-12-4-8-14(9-5-12)16(17)18/h2-10H,1H3
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

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

2.1.4 SMILES

CC1=CC=C(C=C1)N=CC2=CC=C(C=C2)[N+](=O)[O-]
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C14H12N2O2
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 CAS

730-39-2

2.3.2 DSSTox Substance ID

2.3.3 Nikkaji 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
240.26 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
3.4
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
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
240.089877630 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
240.089877630 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
58.2 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
18
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
295
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
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 2021.10.14)

4 Spectral Information

4.1 Mass Spectrometry

4.1.1 GC-MS

NIST Number
193655
Library
Main library
Total Peaks
122
m/z Top Peak
240
m/z 2nd Highest
91
m/z 3rd Highest
118
Thumbnail
Thumbnail

6 Chemical Vendors

7 Literature

7.1 Consolidated References

7.2 Springer Nature References

7.3 Thieme References

7.4 Wiley References

7.5 Chemical Co-Occurrences in Literature

8 Patents

8.1 Depositor-Supplied Patent Identifiers

8.2 WIPO PATENTSCOPE

8.3 Chemical Co-Occurrences in Patents

9 Classification

9.1 UN GHS Classification

9.2 EPA DSSTox Classification

9.3 MolGenie Organic Chemistry Ontology

10 Information Sources

  1. Crystallography Open Database (COD)
    LICENSE
    All data in the COD and the database itself are dedicated to the public domain and licensed under the CC0 License. Users of the data should acknowledge the original authors of the structural data.
    https://creativecommons.org/publicdomain/zero/1.0/
  2. EPA DSSTox
    Benzenamine, 4-methyl-N-[(4-nitrophenyl)methylene]-
    https://comptox.epa.gov/dashboard/DTXSID70347055
    CompTox Chemicals Dashboard Chemical Lists
    https://comptox.epa.gov/dashboard/chemical-lists/
  3. Japan Chemical Substance Dictionary (Nikkaji)
  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
    (3-Nitrobenzylidene)-p-tolyl-amine
    http://www.nist.gov/srd/nist1a.cfm
  5. Springer Nature
  6. Thieme Chemistry
    LICENSE
    The Thieme Chemistry contribution within PubChem is provided under a CC-BY-NC-ND 4.0 license, unless otherwise stated.
    https://creativecommons.org/licenses/by-nc-nd/4.0/
  7. Wiley
  8. PubChem
  9. GHS Classification (UNECE)
  10. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
  11. PATENTSCOPE (WIPO)
CONTENTS