(S)-1-Phenyl-2-(p-tolyl)ethylamine - ≥98% , CAS No.30339-30-1

CAS: 30339-30-1 Cat. No.: S161345 Molecular Weight: 211.31 EC Number: 679-846-3 PubChem CID: 10160531

GRADE & PURITY ≥98%

Synonyms

Benzeneethanamine, 4-methyl-alpha-phenyl-, (alphaS)- | (1S)-2-(4-METHYLPHENYL)-1-PHENYLETHANAMINE | D92074 | (S)-1-Phenyl-2-(p-tolyl)ethylamine | J-017916 | DTXSID10436270 | (S)-1-Phenyl-2-(p-tolyl)ethanamine | (S)-1-phenyl-2-p-tolylethanamine | P1118 | (

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

Benzeneethanamine, 4-methyl-alpha-phenyl-, (alphaS)- | (1S)-2-(4-METHYLPHENYL)-1-PHENYLETHANAMINE | D92074 | (S)-1-Phenyl-2-(p-tolyl)ethylamine | J-017916 | DTXSID10436270 | (S)-1-Phenyl-2-(p-tolyl)ethanamine | (S)-1-phenyl-2-p-tolylethanamine | P1118 | (

Specifications & Purity

≥98%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1=CC=C(C=C1)CC(C2=CC=CC=C2)N
• IUPAC Name: (1S)-2-(4-methylphenyl)-1-phenylethanamine
• InChIKey: ZICDZTXDTPZBKH-HNNXBMFYSA-N
• INCHI: 1S/C15H17N/c1-12-7-9-13(10-8-12)11-15(16)14-5-3-2-4-6-14/h2-10,15H,11,16H2,1H3/t15-/m0/s1
• Isomeric SMILES: CC1=CC=C(C=C1)C[C@@H](C2=CC=CC=C2)N
• PubChem CID: 10160531
• Molecular Weight: 211.31
• Reaxy-Rn: 4677010

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Stilbenes

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Stilbenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Stilbenes
• Alternative Parents: Amphetamines and derivatives Toluenes Aralkylamines Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Stilbene - Amphetamine or derivatives - Aralkylamine - Toluene - Benzenoid - Monocyclic benzene moiety - Organic nitrogen 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 stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.
• 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

• Sensitivity: Air Sensitive
• Refractive Index: 1.57
• Specific Rotation[α]: 11° (neat)
• Flash Point(°F): 164°C(lit.)
• Flash Point(°C): 164°C(lit.)
• Molecular Weight: 211.300 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 211.136 Da
• Monoisotopic Mass: 211.136 Da
• Topological Polar Surface Area: 26.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 188.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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