4,4'-Methylene-bis(2-methylaniline) - analytical standard , CAS No.838-88-0

CAS: 838-88-0 Cat. No.: M114089 Molecular Weight: 226.32 Beilstein Registry Number: 398069 EC Number: 212-658-8

GRADE & PURITY Analytical standard

Synonyms

3,3'-Dimethyl-4,4'-diaminodiphenylmethane | 3,3'-Dimethyl-4,4'-diaminodiphenylmethane;4,4'-Methylene-bis(2-methylaniline) | 4,4'-Methylenebis[2-methylbenzenamine] | Benzenamine, 4,4'-methylenebis(2-methyl- | Benzenamine, 4,4'-methylenebis[2-methyl- | Tox2

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

3, 3'-Dimethyl-4, 4'-diaminodiphenylmethane | 3, 3'-Dimethyl-4, 4'-diaminodiphenylmethane;4, 4'-Methylene-bis(2-methylaniline) | 4, 4'-Methylenebis[2-methylbenzenamine] | Benzenamine, 4, 4'-methylenebis(2-methyl- | Benzenamine, 4, 4'-methylenebis[2-methyl- | Tox2

Specifications & Purity

analytical standard

Storage

Room temperature

Shipped In

Normal

Grade

Analytical standard

Names and Identifiers

• Pubchem Sid: 528759296
• Canonical Smiles: CC1=C(C=CC(=C1)CC2=CC(=C(C=C2)N)C)N
• IUPAC Name: 4-[(4-amino-3-methylphenyl)methyl]-2-methylaniline
• InChIKey: WECDUOXQLAIPQW-UHFFFAOYSA-N
• INCHI: 1S/C15H18N2/c1-10-7-12(3-5-14(10)16)9-13-4-6-15(17)11(2)8-13/h3-8H,9,16-17H2,1-2H3
• Isomeric SMILES: CC1=C(C=CC(=C1)CC2=CC(=C(C=C2)N)C)N
• WGK Germany: 3
• RTECS: BY5300000
• UN Number: 3077
• Molecular Weight: 226.32
• Beilstein: 398069
• Reaxy-Rn: 398069
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=398069&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Diphenylmethanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylmethanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylmethanes
• Alternative Parents: Aniline and substituted anilines Aminotoluenes Primary amines Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylmethane - Aminotoluene - Aniline or substituted anilines - Toluene - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Primary amine - Organonitrogen compound - Amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
• External Descriptors: diarylmethane

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)

Discover Target: EHMT2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

GMNN Tbio Geminin (128009 Activities)

Discover Target: GMNN

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)

Discover Target: BAZ2B

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Rattus norvegicus (775804 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 155-157°C
• Molecular Weight: 226.320 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 226.147 Da
• Monoisotopic Mass: 226.147 Da
• Topological Polar Surface Area: 52.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 217.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

1. Yang Liu, Xueping Dang, Shicheng Zhang, Yuling Hu, Huaixia Chen.  (2023)  Migration detection of six aromatic amines in polyamide food contact materials by HPLC after molecularly imprinted polymer pipette tip solid phase extraction.  Food Packaging and Shelf Life,      [PMID:] [10.1016/j.fpsl.2023.101029]

2. Peijun Zheng, Wei Xie, Zhili Cai, Yang Jiao, Ying Sun, Tianliang Han, Xiaohua Ma, Nanwen Li, Shuangjiang Luo.  (2023)  Ionization of Tröger's base polymer of intrinsic microporosity for high-performance membrane-mediated helium recovery.  JOURNAL OF MEMBRANE SCIENCE,      [PMID:] [10.1016/j.memsci.2023.121425]

3. Lidong Cao, Xingzhong Fang, Guofei Chen.  (2022)  Research on N,N′-carbonyldiimidazole: A novel low-temperature imidization accelerator of polyimide.  JOURNAL OF POLYMER SCIENCE,  61  (6): (491-502).  [PMID:] [10.1002/pol.20220599]

4. Tang Hongying, Geng Kang, Wu Lei, Liu Junjie, Chen Zhiquan, You Wei, Yan Feng, Guiver Michael D., Li Nanwen.  (2022)  Fuel cells with an operational range of –20 °C to 200 °C enabled by phosphoric acid-doped intrinsically ultramicroporous membranes.  Nature Energy,  7  (2): (153-162).  [PMID:] [10.1038/s41560-021-00956-w]

5. Haitao Qu, Qingmei Huang, Genggeng Dai, Shixin Zhu, Guilan Fu, Xiuhua Sun, Changlu Gao.  (2024)  Enhancement of antifouling and mechanical properties of polysulfone membrane using zwitterionic biphenyl polyimide as additive.  Journal of Environmental Chemical Engineering,      [PMID:] [10.1016/j.jece.2024.113239]