for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
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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.
| Canonical Smiles | CCCCCCCCCCCCC(CCCN(C)CCC1=CC(=CC=C1)OC)(C#N)C2=CC(=CC=C2)OC |
|---|---|
| IUPAC Name | 2-(3-methoxyphenyl)-2-[3-[2-(3-methoxyphenyl)ethyl-methylamino]propyl]tetradecanenitrile |
| InChIKey | PHFDAOXXIZOUIX-UHFFFAOYSA-N |
| INCHI | 1S/C34H52N2O2/c1-5-6-7-8-9-10-11-12-13-14-23-34(29-35,31-19-16-21-33(28-31)38-4)24-17-25-36(2)26-22-30-18-15-20-32(27-30)37-3/h15-16,18-21,27-28H,5-14,17,22-26H2,1-4H3 |
| Isomeric SMILES | CCCCCCCCCCCCC(CCCN(C)CCC1=CC(=CC=C1)OC)(C#N)C2=CC(=CC=C2)OC |
| Molecular Weight | 557.25 |
| Reaxy-Rn | 6755654 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6755654&ln= |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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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 | Phenethylamines Phenoxy compounds Methoxybenzenes Anisoles Aralkylamines Alkyl aryl ethers Trialkylamines Nitriles Organopnictogen compounds Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Phenylbutylamine - Phenethylamine - Anisole - Phenol ether - Phenoxy compound - Methoxybenzene - Aralkylamine - Alkyl aryl ether - Tertiary aliphatic amine - Tertiary amine - Nitrile - Carbonitrile - Ether - Amine - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - 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 |
| Molecular Weight | 520.799 g/mol |
|---|---|
| XLogP3 | 10.400 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 21 |
| Exact Mass | 520.403 Da |
| Monoisotopic Mass | 520.403 Da |
| Topological Polar Surface Area | 45.500 Ų |
| Heavy Atom Count | 38 |
| Formal Charge | 0 |
| Complexity | 631.000 |
| 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 |
