2-[1-(3,5-Dimethoxybenzyl)-2-piperazinyl]ethanol , CAS No.671795-40-7

CAS: 671795-40-7 Cat. No.: D1018932 Molecular Weight: 280.360

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC1=CC(=CC(=C1)CN2CCNCC2CCO)OC
• IUPAC Name: 2-[1-[(3,5-dimethoxyphenyl)methyl]piperazin-2-yl]ethanol
• InChIKey: ZLLRZWIJPOZXHJ-UHFFFAOYSA-N
• INCHI: 1S/C15H24N2O3/c1-19-14-7-12(8-15(9-14)20-2)11-17-5-4-16-10-13(17)3-6-18/h7-9,13,16,18H,3-6,10-11H2,1-2H3
• Molecular Weight: 280.360

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Methoxybenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Dimethoxybenzenes
• Alternative Parents: Phenylmethylamines Phenoxy compounds Benzylamines Anisoles N-alkylpiperazines Aralkylamines Alkyl aryl ethers 1,3-aminoalcohols Trialkylamines Dialkylamines Azacyclic compounds Primary alcohols Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: M-dimethoxybenzene - Dimethoxybenzene - Phenoxy compound - Anisole - Benzylamine - Phenol ether - Phenylmethylamine - Alkyl aryl ether - Aralkylamine - N-alkylpiperazine - 1,4-diazinane - Piperazine - 1,3-aminoalcohol - Tertiary aliphatic amine - Tertiary amine - Secondary aliphatic amine - Azacycle - Ether - Organoheterocyclic compound - Secondary amine - Organic oxygen compound - Alcohol - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Amine - Organopnictogen compound - Primary alcohol - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups.
• 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: 280.360 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 280.179 Da
• Monoisotopic Mass: 280.179 Da
• Topological Polar Surface Area: 54.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 266.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1