3-Phenyl-1-propylamine - ≥98% , CAS No.2038-57-5

CAS: 2038-57-5 Cat. No.: P109694 Molecular Weight: 135.21 Beilstein Registry Number: 2205526 EC Number: 218-012-1

GRADE & PURITY ≥98%

Synonyms

BDBM50113826 | PROPYLAMINE, 3-PHENYL-, HYDROCHLORIDE | .gamma.-Phenylpropylamine | Q23978199 | phenylpropyl amine | phenylpropylamine | NSC87080 | NSC-87080 | 1-Amino-3-phenylpropane | AKOS000120432 | DTXSID10174307 | 4-12-00-02625 (Beilstein Handbook Ref

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

3-Phenylpropylamine is is a compound used for the synthesis of various pharmaceuticals.

Specifications

Synonyms

BDBM50113826 | PROPYLAMINE, 3-PHENYL-, HYDROCHLORIDE | .gamma.-Phenylpropylamine | Q23978199 | phenylpropyl amine | phenylpropylamine | NSC87080 | NSC-87080 | 1-Amino-3-phenylpropane | AKOS000120432 | DTXSID10174307 | 4-12-00-02625 (Beilstein Handbook Ref

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)CCCN
• IUPAC Name: 3-phenylpropan-1-amine
• InChIKey: LYUQWQRTDLVQGA-UHFFFAOYSA-N
• INCHI: 1S/C9H13N/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8,10H2
• Isomeric SMILES: C1=CC=C(C=C1)CCCN
• WGK Germany: 3
• RTECS: UI4590000
• UN Number: 2735
• Molecular Weight: 135.21
• Beilstein: 2205526
• Reaxy-Rn: 2205526
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2205526&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylpropylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpropylamines
• Alternative Parents: Aralkylamines Organopnictogen compounds Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylpropylamine - Aralkylamine - Organic nitrogen compound - Organopnictogen 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 phenylpropylamines. These are compounds containing a phenylpropylamine moiety, which consists of a phenyl group substituted at the third carbon by an propan-1-amine.
• 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)

PRSS1 Tclin Trypsin I (2306 Activities)

Discover Target: PRSS1

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DBH Tchem Dopamine beta-hydroxylase (131 Activities)

Discover Target: DBH

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Associated Targets(non-human)

AOC3 Amine oxidase, copper containing (44 Activities)

Discover Target: AOC3

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Pseudomonas aeruginosa (123386 Activities)

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Klebsiella pneumoniae (43867 Activities)

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Staphylococcus aureus (210822 Activities)

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Acinetobacter baumannii (41033 Activities)

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Escherichia coli (133304 Activities)

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Cryptococcus neoformans (21258 Activities)

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Candida albicans (78123 Activities)

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Htr3a Serotonin (5-HT) receptor (353 Activities)

Discover Target: Htr3a

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in Chloroform, Ethyl Acetate. Not miscible in water.
• Sensitivity: Air sensitive
• Refractive Index: 1.524
• Flash Point(°F): 195.8 °F
• Flash Point(°C): 90 °C
• Boil Point(°C): 221°C
• Molecular Weight: 135.210 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 135.105 Da
• Monoisotopic Mass: 135.105 Da
• Topological Polar Surface Area: 26.000 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 74.800
• 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. Zhongyuan Li, Bin Li, Wuqi Liu, Dong Yan, Qiang Tang, Zhen Fang, Rong-Jun Xie.  (2023)  Doping Mn2+ in a New Layered Halide Double Perovskite PPA4NaInCl8 (PPA+ = C6H5(CH2)3NH3+): Dimensional Reduction Accelerating Mn2+ Dissolution and Separation for Efficient Light Emission.  Advanced Optical Materials,  11  (8): (2203031).  [PMID:] [10.1002/adom.202203031]

2. Topatana Win, Sun Yuchao, Xie Tianao, Zhu Yiyuan, Yang Taorui, Shen Ruijing, Ran Peng, Li Chengao, Chen Jiadong, Shen Xuqiu, Lu Ziyi, Han Yina, Shan Yukai, Li Shijie, Chen Tianen, Cai Xiujun, Deng Renren, Juengpanich Sarun, Chen Mingyu.  (2026)  X-ray preactivated reversible persistent luminescence enables photodynamic immunotherapy of deep tumors.  Nature Communications,      [PMID:] [10.1038/s41467-026-71028-4]