1H-Indole-1-propanamine, 3-methyl- , CAS No.61985-39-5

CAS: 61985-39-5 Cat. No.: H936126 Molecular Weight: 188.270

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=CN(C2=CC=CC=C12)CCCN
• IUPAC Name: 3-(3-methylindol-1-yl)propan-1-amine
• InChIKey: OQUVEIGCTWOPNQ-UHFFFAOYSA-N
• INCHI: 1S/C12H16N2/c1-10-9-14(8-4-7-13)12-6-3-2-5-11(10)12/h2-3,5-6,9H,4,7-8,13H2,1H3
• Molecular Weight: 188.270

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Indoles and derivatives
      • Subclass Indoles
        • Level5 3-alkylindoles
          • Level6 3-methylindoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Indoles
• Intermediate Tree Nodes: 3-alkylindoles
• Direct Parent: 3-methylindoles
• Alternative Parents: N-alkylindoles Substituted pyrroles Benzenoids Heteroaromatic compounds Azacyclic compounds Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 3-methylindole - N-alkylindole - Benzenoid - Substituted pyrrole - Heteroaromatic compound - Pyrrole - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Primary amine - Organonitrogen compound - Primary aliphatic amine - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 3-methylindoles. These are aromatic heterocyclic compounds that contain an indole moiety substituted at the 3-position with a methyl group.
• 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: 188.270 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 188.131 Da
• Monoisotopic Mass: 188.131 Da
• Topological Polar Surface Area: 31.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 181.000
• 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