cis-Tametraline , CAS No.104182

CAS: 104182 Cat. No.: C983725 Molecular Weight: 237.340

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CN[C@H]1CC[C@H](C2=CC=CC=C12)C3=CC=CC=C3
• IUPAC Name: (1S,4S)-N-methyl-4-phenyl-1,2,3,4-tetrahydronaphthalen-1-amine
• InChIKey: NVXPZMLRGBVYQV-YOEHRIQHSA-N
• INCHI: 1S/C17H19N/c1-18-17-12-11-14(13-7-3-2-4-8-13)15-9-5-6-10-16(15)17/h2-10,14,17-18H,11-12H2,1H3/t14-,17-/m0/s1
• Molecular Weight: 237.340

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Tetralins
      • Subclass Tametralines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Tetralins
• Subclass: Tametralines
• Intermediate Tree Nodes: Not available
• Direct Parent: Tametralines
• Alternative Parents: Aralkylamines Benzene and substituted derivatives Dialkylamines Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Tametraline - Aralkylamine - Monocyclic benzene moiety - Secondary amine - Secondary aliphatic amine - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Amine - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as tametralines. These are compounds containing a tametraline moiety, which consists of a tetrahydronaphthalene linked to a phenyl group to form N-methyl-4-phenyl-1,2,3,4-tetrahydronaphthalen-1-amine skeleton.
• 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: 237.340 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 237.152 Da
• Monoisotopic Mass: 237.152 Da
• Topological Polar Surface Area: 12.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 256.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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