(3R)-1,3-dibenzylpiperazine , CAS No.169458-69-9

CAS: 169458-69-9 Cat. No.: R1316906 Molecular Weight: 266.4 PubChem CID: 29957933

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1CN(CC(N1)CC2=CC=CC=C2)CC3=CC=CC=C3
• IUPAC Name: (3R)-1,3-dibenzylpiperazine
• InChIKey: AJNDRRBUHVZNKU-GOSISDBHSA-N
• INCHI: 1S/C18H22N2/c1-3-7-16(8-4-1)13-18-15-20(12-11-19-18)14-17-9-5-2-6-10-17/h1-10,18-19H,11-15H2/t18-/m1/s1
• Isomeric SMILES: C1CN(C[C@H](N1)CC2=CC=CC=C2)CC3=CC=CC=C3
• PubChem CID: 29957933
• Molecular Weight: 266.4

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylmethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylmethylamines
• Alternative Parents: Benzylamines N-alkylpiperazines Aralkylamines Trialkylamines Dialkylamines Azacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzylamine - Phenylmethylamine - Aralkylamine - N-alkylpiperazine - 1,4-diazinane - Piperazine - Tertiary aliphatic amine - Tertiary amine - Secondary aliphatic amine - Azacycle - Organoheterocyclic compound - Secondary amine - Hydrocarbon derivative - Organonitrogen compound - Organic nitrogen compound - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylmethylamines. These are compounds containing a phenylmethtylamine moiety, which consists of a phenyl group substituted by an methanamine.
• 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

• Boil Point(°C): 391.5±27.0 °C
• Molecular Weight: 266.400 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 266.178 Da
• Monoisotopic Mass: 266.178 Da
• Topological Polar Surface Area: 15.300 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 267.000
• 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