1-(1,3-Benzodioxol-5-ylmethyl)-4-benzylpiperazine
PubChem CID
791275
Structure
Molecular Formula
Synonyms
- 1-(1,3-benzodioxol-5-ylmethyl)-4-benzylpiperazine
- Cambridge id 5260219
- Oprea1_237951
- 414876-23-6
- SCHEMBL2316901
Molecular Weight
310.4 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2005-07-08
- Modify:2024-12-07
Chemical Structure Depiction
1-(1,3-benzodioxol-5-ylmethyl)-4-benzylpiperazine
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C19H22N2O2/c1-2-4-16(5-3-1)13-20-8-10-21(11-9-20)14-17-6-7-18-19(12-17)23-15-22-18/h1-7,12H,8-11,13-15H2
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
BPPHIMQEZDYKRQ-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
C1CN(CCN1CC2=CC=CC=C2)CC3=CC4=C(C=C3)OCO4
Computed by OEChem 2.3.0 (PubChem release 2021.10.14)
C19H22N2O2
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
310.4 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3
Property Value
3.1
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
310.168127949 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
310.168127949 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
24.9Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
23
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
364
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)
Technique
GC/MS
Source of Spectrum
DigiLab GmbH (C) 2024
Copyright
Copyright © 2024 DigiLab GmbH and Wiley-VCH GmbH. All Rights Reserved.
Thumbnail
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=BPPHIMQEZDYKRQ-UHFFFAOYSA-N
- SpectraBase1-Benzyl-4-(3,4-methylenedioxyphenyl)piperazinehttps://spectrabase.com/spectrum/2o4phiWn0aG
- PubChem
- PATENTSCOPE (WIPO)SID 397065621https://pubchem.ncbi.nlm.nih.gov/substance/397065621
- NCBI
CONTENTS