[2-(4-Benzylpiperazin-1-yl)phenyl]methanol - ≥98% , CAS No.261178-24-9

CAS: 261178-24-9 Cat. No.: M700131 Molecular Weight: 282.39 PubChem CID: 2741998

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1CN(CCN1CC2=CC=CC=C2)C3=CC=CC=C3CO
• IUPAC Name: [2-(4-benzylpiperazin-1-yl)phenyl]methanol
• InChIKey: XMNZIYACKKYLJK-UHFFFAOYSA-N
• INCHI: 1S/C18H22N2O/c21-15-17-8-4-5-9-18(17)20-12-10-19(11-13-20)14-16-6-2-1-3-7-16/h1-9,21H,10-15H2
• Isomeric SMILES: C1CN(CCN1CC2=CC=CC=C2)C3=CC=CC=C3CO
• PubChem CID: 2741998
• Molecular Weight: 282.39

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperazines
• Alternative Parents: N-arylpiperazines Phenylmethylamines Dialkylarylamines Benzylamines Benzyl alcohols Aniline and substituted anilines N-alkylpiperazines Aralkylamines Trialkylamines Azacyclic compounds Primary alcohols Organopnictogen compounds Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - Benzyl alcohol - Benzylamine - Phenylmethylamine - Aniline or substituted anilines - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Aralkylamine - N-alkylpiperazine - Monocyclic benzene moiety - Benzenoid - Tertiary amine - Tertiary aliphatic amine - Azacycle - Aromatic alcohol - Primary alcohol - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Alcohol - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpiperazines. These are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl 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: 282.400 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 282.173 Da
• Monoisotopic Mass: 282.173 Da
• Topological Polar Surface Area: 26.700 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 296.000
• 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