≥98% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature Ships 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 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| ALogP | 3.3 |
|---|
| Canonical Smiles | CC(C)C(CCCNCCC1=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)ethylamino]-2-propan-2-ylpentanenitrile |
| InChIKey | UPKQNCPKPOLASS-UHFFFAOYSA-N |
| INCHI | 1S/C26H36N2O4/c1-19(2)26(18-27,21-9-11-23(30-4)25(17-21)32-6)13-7-14-28-15-12-20-8-10-22(29-3)24(16-20)31-5/h8-11,16-17,19,28H,7,12-15H2,1-6H3 |
| Isomeric SMILES | CC(C)C(CCCNCCC1=CC(=C(C=C1)OC)OC)(C#N)C2=CC(=C(C=C2)OC)OC |
| PubChem CID | 104972 |
| Molecular Weight | 440.6 |
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 Nitriles Dialkylamines 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 - Secondary amine - Nitrile - Carbonitrile - Ether - Secondary aliphatic amine - 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 | Not available |
| Activity Type | Activity Value -log(M) | Mechanism of Action | Activity Reference | Publications (PubMed IDs) |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Molecular Weight | 440.600 g/mol |
|---|---|
| XLogP3 | 3.300 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 13 |
| Exact Mass | 440.268 Da |
| Monoisotopic Mass | 440.268 Da |
| Topological Polar Surface Area | 72.700 Ų |
| Heavy Atom Count | 32 |
| Formal Charge | 0 |
| Complexity | 577.000 |
| 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 |
