4-Amino-1-benzylpiperidine - ≥98% , CAS No.50541-93-0

CAS: 50541-93-0 Cat. No.: A121577 Molecular Weight: 190.28 Beilstein Registry Number: 146038 EC Number: 256-620-9

GRADE & PURITY ≥98%

Synonyms

1-benzyl-4-piperidineamine | 4-Piperidinamine, 1-(phenylmethyl)- | Tox21_303273 | 6QX28DE295 | HMS1378J01 | J-513823 | 1-(Phenylmethyl)-4-piperidinamine | 1-(Phenylmethyl)4-piperidinamine | AM20060363 | UNII-6QX28DE295 | 1-Benzyl-4-piperidinamine # | 4- a

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

4-Amino-1-benzylpiperidine was used in the preparation of: butyl 4-amino-1-piperidineacetate, key intermediate required for the synthesis of butyl 4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-1-piperidineacetate 5-alkylimino-1,2,4-thiadiazolidine-3-ones, such as 4-ethyl-5-[imino-[1-(phenylmethyl)-4-piperidinyl]]-2-methyl-1,2,4-thiadiazolidin-3-one and 4-benzyl-5-[imino-[1-(phenylmethyl)-4-piperidinyl]]-2-isopropyl-1,2,4-thiadiazolidin-3-one glycyrrhetinic acid derivatives

Specifications

Synonyms

1-benzyl-4-piperidineamine | 4-Piperidinamine, 1-(phenylmethyl)- | Tox21_303273 | 6QX28DE295 | HMS1378J01 | J-513823 | 1-(Phenylmethyl)-4-piperidinamine | 1-(Phenylmethyl)4-piperidinamine | AM20060363 | UNII-6QX28DE295 | 1-Benzyl-4-piperidinamine # | 4- a

Specifications & Purity

≥98%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488189701
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488189701
• Canonical Smiles: C1CN(CCC1N)CC2=CC=CC=C2
• IUPAC Name: 1-benzylpiperidin-4-amine
• InChIKey: YUBDLZGUSSWQSS-UHFFFAOYSA-N
• INCHI: 1S/C12H18N2/c13-12-6-8-14(9-7-12)10-11-4-2-1-3-5-11/h1-5,12H,6-10,13H2
• Isomeric SMILES: C1CN(CCC1N)CC2=CC=CC=C2
• WGK Germany: 3
• Molecular Weight: 190.28
• Beilstein: 146038
• Reaxy-Rn: 146038
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=146038&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Piperidines
      • Subclass Benzylpiperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Piperidines
• Subclass: Benzylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-benzylpiperidines
• Alternative Parents: Phenylmethylamines Benzylamines Aralkylamines Aminopiperidines Trialkylamines Azacyclic compounds Organopnictogen compounds Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-benzylpiperidine - Benzylamine - Phenylmethylamine - 4-aminopiperidine - Aralkylamine - Benzenoid - Monocyclic benzene moiety - Tertiary aliphatic amine - Tertiary amine - Azacycle - Primary amine - Hydrocarbon derivative - Organonitrogen compound - Organopnictogen compound - Primary aliphatic amine - Organic nitrogen compound - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-benzylpiperidines. These are heterocyclic Compounds containing a piperidine ring conjugated to a benzyl group through one nitrogen ring atom.
• 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(Human)

ACHE Tclin Acetylcholinesterase (18204 Activities)

Discover Target: ACHE

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

Associated Targets(non-human)

BCHE Cholinesterase (8742 Activities)

Discover Target: BCHE

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Insoluble in water.,
• Sensitivity: Light and Air sensitive
• Refractive Index: 1.543
• Flash Point(°F): 230 °F
• Flash Point(°C): 110 °C
• Molecular Weight: 190.280 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 190.147 Da
• Monoisotopic Mass: 190.147 Da
• Topological Polar Surface Area: 29.300 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 156.000
• 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. Jingxuan Yang, Yi Wu, Liang Zhao, Meng Li, Wenjun Guo, Yajuan Xu, Yang Wang.  (2025)  Chemical Derivatization-Based Liquid Chromatography-Mass Spectrometry Method for Fatty Acid Profiling in Biological Samples.  JOURNAL OF SEPARATION SCIENCE,  48  (7): (e70211).  [PMID:40614163] [10.1002/jssc.70211]