Determine the necessary mass, volume, or concentration for preparing a solution.
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Moligand™, ≥98% Moligand™ for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at -20°C Ships Ice chest + Ice pads Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 33 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Pubchem Sid | 504750575 |
|---|---|
| Pubchem Sid Url | https://pubchem.ncbi.nlm.nih.gov/substance/504750575 |
| Canonical Smiles | CC(C)C(CCCN(C)CCC1=CC(=C(C=C1)OC)OC)(C#N)C2=CC(=C(C=C2)OC)OC |
| IUPAC Name | 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile |
| InChIKey | SGTNSNPWRIOYBX-UHFFFAOYSA-N |
| INCHI | 1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3 |
| Isomeric SMILES | CC(C)C(CCCN(C)CCC1=CC(=C(C=C1)OC)OC)(C#N)C2=CC(=C(C=C2)OC)OC |
| PubChem CID | 2520 |
| Molecular Weight | 454.6 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Phenylbutylamines |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenylbutylamines |
| Alternative Parents | Dimethoxybenzenes Phenylpropanes Phenethylamines Phenoxy compounds Anisoles Aralkylamines Alkyl aryl ethers Trialkylamines Nitriles Organopnictogen compounds Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Phenylbutylamine - Dimethoxybenzene - O-dimethoxybenzene - Phenethylamine - Phenylpropane - Anisole - Phenol ether - Phenoxy compound - Methoxybenzene - Alkyl aryl ether - Aralkylamine - Tertiary aliphatic amine - Tertiary amine - Nitrile - Carbonitrile - Ether - Organic oxygen compound - Amine - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenylbutylamines. These are compounds containing a phenylbutylamine moiety, which consists of a phenyl group substituted at the fourth carbon by an butan-1-amine. |
| External Descriptors | tertiary amino compound - aromatic ether - nitrile - polyether |
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Find and download the COA for your product by matching the lot number on the packaging.
| Lot Number | Certificate Type | Date | Item |
|---|---|---|---|
| Certificate of Analysis | Apr 02, 2026 | V303890 | |
| Certificate of Analysis | Apr 02, 2026 | V303890 | |
| Certificate of Analysis | Apr 02, 2026 | V303890 | |
| Certificate of Analysis | May 17, 2024 | V303890 | |
| Certificate of Analysis | May 17, 2024 | V303890 | |
| Certificate of Analysis | May 17, 2024 | V303890 | |
| Certificate of Analysis | May 17, 2024 | V303890 | |
| Certificate of Analysis | Jul 14, 2023 | V303890 | |
| Certificate of Analysis | Jul 14, 2023 | V303890 | |
| Certificate of Analysis | Jul 14, 2023 | V303890 | |
| Certificate of Analysis | Jul 14, 2023 | V303890 | |
| Certificate of Analysis | May 30, 2022 | V303890 | |
| Certificate of Analysis | May 30, 2022 | V303890 | |
| Certificate of Analysis | May 30, 2022 | V303890 | |
| Certificate of Analysis | May 30, 2022 | V303890 |
| Boil Point(°C) | 243-246 ºC |
|---|---|
| Melt Point(°C) | 25°C |
| Molecular Weight | 454.600 g/mol |
| XLogP3 | 3.800 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 13 |
| Exact Mass | 454.283 Da |
| Monoisotopic Mass | 454.283 Da |
| Topological Polar Surface Area | 64.000 Ų |
| Heavy Atom Count | 33 |
| Formal Charge | 0 |
| Complexity | 606.000 |
| 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 |
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