| Canonical Smiles | CN(C)CCOC1=CC=CC(=C1)C(=O)O |
|---|---|
| IUPAC Name | 3-[2-(dimethylamino)ethoxy]benzoic acid |
| InChIKey | PCHGTMIQVOQXAI-UHFFFAOYSA-N |
| INCHI | 1S/C11H15NO3/c1-12(2)6-7-15-10-5-3-4-9(8-10)11(13)14/h3-5,8H,6-7H2,1-2H3,(H,13,14) |
| Molecular Weight | 209.240 |
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Benzoic acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzoic acids |
| Alternative Parents | Phenoxy compounds Phenol ethers Benzoyl derivatives Alkyl aryl ethers Quaternary ammonium salts Trialkylamines Carboxylic acid salts Carboxylic acids Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Benzoic acid - Phenoxy compound - Benzoyl - Phenol ether - Alkyl aryl ether - Quaternary ammonium salt - Carboxylic acid salt - Tertiary aliphatic amine - Carboxylic acid derivative - Carboxylic acid - Ether - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organic zwitterion - Organic salt - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Amine - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl group. |
| External Descriptors | Not available |
| Molecular Weight | 209.240 g/mol |
|---|---|
| XLogP3 | -0.200 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 5 |
| Exact Mass | 209.105 Da |
| Monoisotopic Mass | 209.105 Da |
| Topological Polar Surface Area | 49.800 Ų |
| Heavy Atom Count | 15 |
| Formal Charge | 0 |
| Complexity | 206.000 |
| 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 |
