4-(Aminomethyl)-N,N-diethylaniline - ≥97% , CAS No.40336-81-0

CAS: 40336-81-0 Cat. No.: A170169 Molecular Weight: 178.27

GRADE & PURITY ≥97%

Synonyms

4-diethylaminobenzylamine | 4-diethylamino-benzylamine | [4-(aminomethyl)phenyl]diethylamine | 4-(Aminomethyl)-N,N-diethylaniline, AldrichCPR | Z331853002 | FT-0769890 | (4-Aminomethylphenyl)diethylamine | DTXSID30547377 | AKOS000218463 | MFCD03410985 | 4

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

4-diethylaminobenzylamine | 4-diethylamino-benzylamine | [4-(aminomethyl)phenyl]diethylamine | 4-(Aminomethyl)-N, N-diethylaniline, AldrichCPR | Z331853002 | FT-0769890 | (4-Aminomethylphenyl)diethylamine | DTXSID30547377 | AKOS000218463 | MFCD03410985 | 4

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488198510
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488198510
• Canonical Smiles: CCN(CC)C1=CC=C(C=C1)CN
• IUPAC Name: 4-(aminomethyl)-N,N-diethylaniline
• InChIKey: LBSZDWUTQGRQKH-UHFFFAOYSA-N
• INCHI: 1S/C11H18N2/c1-3-13(4-2)11-7-5-10(9-12)6-8-11/h5-8H,3-4,9,12H2,1-2H3
• Isomeric SMILES: CCN(CC)C1=CC=C(C=C1)CN
• Molecular Weight: 178.27
• Reaxy-Rn: 3249914
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3249914&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylmethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylmethylamines
• Alternative Parents: Dialkylarylamines Benzylamines Aniline and substituted anilines Aralkylamines Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aniline or substituted anilines - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Phenylmethylamine - Benzylamine - Aralkylamine - Tertiary amine - Organic nitrogen compound - Hydrocarbon derivative - Primary amine - Organonitrogen compound - Primary aliphatic amine - Amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylmethylamines. These are compounds containing a phenylmethtylamine moiety, which consists of a phenyl group substituted by an methanamine.
• External Descriptors: Not available

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(non-human)

Pseudomonas aeruginosa (123386 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

• Molecular Weight: 178.270 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 178.147 Da
• Monoisotopic Mass: 178.147 Da
• Topological Polar Surface Area: 29.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 124.000
• 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