4-n-Propyl-N-(3,4,5-trimethoxybenzyl)aniline Hydrochloride
PubChem CID
373802
Structure
Molecular Formula
Synonyms
- 4-n-Propyl-N-(3,4,5-trimethoxybenzyl)aniline Hydrochloride
- 151222-06-9
- NSC650767
- CHEMBL94594
- SCHEMBL9188517
Molecular Weight
351.9 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Component Compounds
Dates
- Create:2005-03-26
- Modify:2025-01-18
Chemical Structure Depiction
3D Conformer of Parent
4-propyl-N-[(3,4,5-trimethoxyphenyl)methyl]aniline;hydrochloride
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C19H25NO3.ClH/c1-5-6-14-7-9-16(10-8-14)20-13-15-11-17(21-2)19(23-4)18(12-15)22-3;/h7-12,20H,5-6,13H2,1-4H3;1H
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
JWMZFCYXYBWMLU-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
CCCC1=CC=C(C=C1)NCC2=CC(=C(C(=C2)OC)OC)OC.Cl
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C19H26ClNO3
Computed by PubChem 2.2 (PubChem release 2021.10.14)
151222-06-9
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
351.9 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
2
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
8
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
351.1601214 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
351.1601214 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
39.7 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
24
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
304
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
2
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)
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)
Same Count
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=JWMZFCYXYBWMLU-UHFFFAOYSA-N
- ChEMBLLICENSEAccess to the web interface of ChEMBL is made under the EBI's Terms of Use (http://www.ebi.ac.uk/Information/termsofuse.html). The ChEMBL data is made available on a Creative Commons Attribution-Share Alike 3.0 Unported License (http://creativecommons.org/licenses/by-sa/3.0/).http://www.ebi.ac.uk/Information/termsofuse.htmlChEMBL Protein Target Treehttps://www.ebi.ac.uk/chembl/g/#browse/targets
- ChemIDplus4-N-Propyl-N-(3,4,5-trimethoxybenzyl)aniline hydrochloridehttps://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0151222069ChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- EPA DSSTox4-Propyl-N-[(3,4,5-trimethoxyphenyl)methyl]aniline--hydrogen chloride (1/1)https://comptox.epa.gov/dashboard/DTXSID10934201
- DTP/NCILICENSEUnless otherwise indicated, all text within NCI products is free of copyright and may be reused without our permission. Credit the National Cancer Institute as the source.https://www.cancer.gov/policies/copyright-reuse
- Wikidata4-Propyl-N-[(3,4,5-trimethoxyphenyl)methyl]aniline--hydrogen chloride (1/1)https://www.wikidata.org/wiki/Q82910053
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 403738677https://pubchem.ncbi.nlm.nih.gov/substance/403738677
CONTENTS