(4-(Ethoxymethyl)phenyl)methanamine - ≥95% , CAS No.871881-98-0

CAS: 871881-98-0 Cat. No.: E1308522 Molecular Weight: 165.236 EC Number: 971-077-4 PubChem CID: 16784161

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCOCC1=CC=C(C=C1)CN
• IUPAC Name: [4-(ethoxymethyl)phenyl]methanamine
• InChIKey: RJZRSTLZBOUGKM-UHFFFAOYSA-N
• INCHI: 1S/C10H15NO/c1-2-12-8-10-5-3-9(7-11)4-6-10/h3-6H,2,7-8,11H2,1H3
• Isomeric SMILES: CCOCC1=CC=C(C=C1)CN
• PubChem CID: 16784161
• Molecular Weight: 165.236

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzylethers
• Alternative Parents: Phenylmethylamines Benzylamines Aralkylamines Dialkyl ethers Organopnictogen compounds Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzylether - Benzylamine - Phenylmethylamine - Aralkylamine - Dialkyl ether - Ether - Amine - Primary amine - Organooxygen compound - Organonitrogen compound - Primary aliphatic 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 benzylethers. These are aromatic ethers with the general formula ROCR' (R = alkyl, aryl; R'=benzene).
• 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

Chemical and Physical Properties

• Molecular Weight: 165.230 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 165.115 Da
• Monoisotopic Mass: 165.115 Da
• Topological Polar Surface Area: 35.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 108.000
• 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