Cyclopentyl-(2,3,4-trimethoxy-benzyl)-amine - ≥97% , CAS No.418788-93-9

CAS: 418788-93-9 Cat. No.: C346853 Molecular Weight: 265.36

GRADE & PURITY ≥97%

Synonyms

NCGC00276425-01 | AB00487139-09 | CYCLOPENTYL-(2,3,4-TRIMETHOXYBENZYL)AMINE | Cyclopentyl-(2,3,4-trimethoxy-benzyl)-amine | SMR000121593 | HMS2334A09 | STK139351 | N-[(2,3,4-trimethoxyphenyl)methyl]cyclopentanamine | Oprea1_821514 | AKOS000226889 | N-(2,3

Storage

Room temperature

Shipped In

Normal

Overview

Product Application：

Cyclopentyl-(2,3,4-trimethoxy-benzyl)-amine (cas# 418788-93-9) is a useful research chemical.

Specifications

Synonyms

NCGC00276425-01 | AB00487139-09 | CYCLOPENTYL-(2, 3, 4-TRIMETHOXYBENZYL)AMINE | Cyclopentyl-(2, 3, 4-trimethoxy-benzyl)-amine | SMR000121593 | HMS2334A09 | STK139351 | N-[(2, 3, 4-trimethoxyphenyl)methyl]cyclopentanamine | Oprea1_821514 | AKOS000226889 | N-(2, 3

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Product Properties

• pKa: pKa: 9.11 (Predicted)

Names and Identifiers

• Pubchem Sid: 504760133
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504760133
• Canonical Smiles: COC1=C(C(=C(C=C1)CNC2CCCC2)OC)OC
• IUPAC Name: N-[(2,3,4-trimethoxyphenyl)methyl]cyclopentanamine
• InChIKey: WQFRXDPSYHVMLY-UHFFFAOYSA-N
• INCHI: 1S/C15H23NO3/c1-17-13-9-8-11(14(18-2)15(13)19-3)10-16-12-6-4-5-7-12/h8-9,12,16H,4-7,10H2,1-3H3
• Isomeric SMILES: COC1=C(C(=C(C=C1)CNC2CCCC2)OC)OC
• Molecular Weight: 265.36
• Reaxy-Rn: 37559416
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=37559416&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: Phenoxy compounds Methoxybenzenes Benzylamines Anisoles Aralkylamines Alkyl aryl ethers Dialkylamines Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Anisole - Benzylamine - Phenol ether - Phenylmethylamine - Methoxybenzene - Phenoxy compound - Aralkylamine - Alkyl aryl ether - Secondary amine - Ether - Secondary aliphatic amine - Organooxygen compound - Organonitrogen compound - Amine - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - 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)

ampC Beta-lactamase AmpC (62480 Activities)

Discover Target: ampC

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

Mechanisms of Action

Chemical and Physical Properties

• Refractive Index: n20D1.53 (Predicted)
• Boil Point(°C): 362.71° C at 760 mmHg (Predicted)
• Melt Point(°C): 114.26° C (Predicted)
• Molecular Weight: 265.350 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 265.168 Da
• Monoisotopic Mass: 265.168 Da
• Topological Polar Surface Area: 39.700 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 256.000
• 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