ContaminantDB: benzylpiperazine

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-06-03 10:51:41 UTC

Update Date

2016-11-09 01:22:54 UTC

Accession Number

CHEM043376

Identification

Common Name

benzylpiperazine

Class

Small Molecule

Description

A tertiary amino compound that is piperazine substituted by a benzyl group at position 1. It is a serotonergic agonist used as a recreational drug.

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Benzylpiperazine	ChEBI
BZP	ChEBI
N-Benzylpiperazine	ChEBI
Egyt-2760	HMDB
1-Benzylpiperazine hydrochloride	HMDB
Egyt 2760	HMDB
1-Benzylpiperazine tartrate	HMDB
1-Benzylpiperazine fumarate	HMDB
1-Benzylpiperazine dihydrochloride	HMDB

Chemical Formula

C₁₁H₁₆N₂

Average Molecular Mass

176.263 g/mol

Monoisotopic Mass

176.131 g/mol

CAS Registry Number

2759-17-3

IUPAC Name

1-benzylpiperazine

Traditional Name

benzylpiperazine

SMILES

C(N1CCNCC1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C11H16N2/c1-2-4-11(5-3-1)10-13-8-6-12-7-9-13/h1-5,12H,6-10H2

InChI Key

IQXXEPZFOOTTBA-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phenylmethylamines. Phenylmethylamines are compounds containing a phenylmethtylamine moiety, which consists of a phenyl group substituted by an methanamine.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylmethylamines

Direct Parent

Phenylmethylamines

Alternative Parents

Substituents

Benzylamine
Phenylmethylamine
N-alkylpiperazine
Aralkylamine
1,4-diazinane
Piperazine
Tertiary aliphatic amine
Tertiary amine
Secondary amine
Secondary aliphatic amine
Organoheterocyclic compound
Azacycle
Hydrocarbon derivative
Organopnictogen compound
Organonitrogen compound
Amine
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

N-alkylpiperazine (CHEBI:83537 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	6.46 g/L	ALOGPS
logP	0.79	ALOGPS
logP	1.38	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Basic)	9.26	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	15.27 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	55.36 m³·mol⁻¹	ChemAxon
Polarizability	20.6 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9300000000-7ed0a8bec14c5fef9cec	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-0006-9300000000-70e2a6e665d958c5aa56	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-004i-2900000000-9ced1c2d421ce819c6ed	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-004u-9500000000-811980d2cda9f527172b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-004i-2900000000-a360f7ebe8823c0f02d7	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-0006-9200000000-3a2b9fbd409ac71cd924	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-004i-0900000000-16198808a77e945dba50	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-0006-9000000000-fbc2be6c7bb729a21cd9	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-0006-9000000000-a18dce97a32f8c5df3fe	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-004i-0900000000-03332c55ee802994d689	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-004l-6900000000-f657c9b8e054461fa8b1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - -1V, Positive	splash10-0006-9200000000-aed1089c4b7a6fabace7	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-0006-9000000000-50e2e18715807086093c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-0006-9000000000-4e6883f2d71c5c6a45e4	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-004u-9500000000-aa2faccccbfa40ff203c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-004l-6900000000-df368bd6ea248e77baff	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-0006-9200000000-476abe941f423ab23a3a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-004i-0900000000-64950bfd3f57079d5e50	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 150V, Positive	splash10-00kf-9000000000-591ba25232b9f57e1bea	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 120V, Positive	splash10-0006-9000000000-35beaf99f0c9534c714b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-3900000000-a355d6e4826f7813fc06	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9300000000-4479d31c2878465b296c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-6c8bf852d08982aea344	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0900000000-4a8ee1d6079e06f466a7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-0900000000-17dbde117a740a348e7c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-002f-9100000000-ad732fe6f63d22d80c43	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0243838

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Chemspider ID

ChEBI ID

PubChem Compound ID

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. https://www.ncbi.nlm.nih.gov/pubmed/?term=23685794

2. https://www.ncbi.nlm.nih.gov/pubmed/?term=24486525

3. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26.

benzylpiperazine (CHEM043376)

Structure for CHEM043376: benzylpiperazine