| Canonical Smiles | COC(=O)CCN(CCC(=O)OC)C1=CC=CC=C1 |
|---|---|
| IUPAC Name | methyl 3-(N-(3-methoxy-3-oxopropyl)anilino)propanoate |
| InChIKey | NQMXUYSFHRWLLV-UHFFFAOYSA-N |
| INCHI | 1S/C14H19NO4/c1-18-13(16)8-10-15(11-9-14(17)19-2)12-6-4-3-5-7-12/h3-7H,8-11H2,1-2H3 |
| Isomeric SMILES | COC(=O)CCN(CCC(=O)OC)C1=CC=CC=C1 |
| Alternate CAS | 53733-94-1 |
| PubChem CID | 104594 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic nitrogen compounds |
| Class | Organonitrogen compounds |
| Subclass | Amines |
| Intermediate Tree Nodes | Tertiary amines - Tertiary alkylarylamines |
| Direct Parent | Dialkylarylamines |
| Alternative Parents | Aniline and substituted anilines Dicarboxylic acids and derivatives Methyl esters Amino acids and derivatives Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Aniline or substituted anilines - Dialkylarylamine - Monocyclic benzene moiety - Dicarboxylic acid or derivatives - Benzenoid - Methyl ester - Amino acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Carbonyl group - Organopnictogen compound - Organooxygen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as dialkylarylamines. These are aliphatic aromatic amines in which the amino group is linked to two aliphatic chains and one aromatic group. |
| External Descriptors | Not available |
| Molecular Weight | 265.300 g/mol |
|---|---|
| XLogP3 | 1.700 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 9 |
| Exact Mass | 265.131 Da |
| Monoisotopic Mass | 265.131 Da |
| Topological Polar Surface Area | 55.800 Ų |
| Heavy Atom Count | 19 |
| Formal Charge | 0 |
| Complexity | 267.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
