2-(4-(tert-Butyl)phenoxy)-N,N-dimethylethanamine - ≥97% , CAS No.73675-45-3

CAS: 73675-45-3 Cat. No.: T194815 Molecular Weight: 221.34 PubChem CID: 5261951

GRADE & PURITY ≥97%

Synonyms

AKOS002774376 | 2-(4-tert-butylphenoxy)-N,N-dimethylethanamine | SB80387 | 4-tert-Butylphenoxyethyl-N,N-dimethylamine | MFCD06304630 | SCHEMBL10176267 | A866054 | DS-8420 | N,N-Dimethyl-2-(4-tert-butylphenoxy)ethylamine | 2-(4-(tert-butyl)phenoxy)-N,N-dim

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

AKOS002774376 | 2-(4-tert-butylphenoxy)-N, N-dimethylethanamine | SB80387 | 4-tert-Butylphenoxyethyl-N, N-dimethylamine | MFCD06304630 | SCHEMBL10176267 | A866054 | DS-8420 | N, N-Dimethyl-2-(4-tert-butylphenoxy)ethylamine | 2-(4-(tert-butyl)phenoxy)-N, N-dim

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(C)(C)C1=CC=C(C=C1)OCCN(C)C
• IUPAC Name: 2-(4-tert-butylphenoxy)-N,N-dimethylethanamine
• InChIKey: YIHQSHZGUVBLTN-UHFFFAOYSA-N
• INCHI: 1S/C14H23NO/c1-14(2,3)12-6-8-13(9-7-12)16-11-10-15(4)5/h6-9H,10-11H2,1-5H3
• Isomeric SMILES: CC(C)(C)C1=CC=C(C=C1)OCCN(C)C
• PubChem CID: 5261951
• Molecular Weight: 221.34

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylpropanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpropanes
• Alternative Parents: Phenoxy compounds Phenol ethers Alkyl aryl ethers Trialkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylpropane - Phenoxy compound - Phenol ether - Alkyl aryl ether - Tertiary aliphatic amine - Tertiary amine - Ether - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.
• 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: 221.340 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 221.178 Da
• Monoisotopic Mass: 221.178 Da
• Topological Polar Surface Area: 12.500 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 187.000
• 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