CHEMICAL AND PHYSICAL PROPERTIES
| Optical Rotation | Crystals from ethanol plus diethyl ether, mp 176-176.5 °C (dec). Specific optical rotation = -22.7 °For D (sodium) line; specific optical rotation (365) = -71.2 deg (c = 3.7 mg/ml in methanol) /R,R-form hydrochloride/ |
|---|---|
| Collision Cross Section | 168.9 Ų [M+H]+ [CCS Type: TW] |
| Other Experimental Properties | Mol wt 301.38. Mixture of 4 stereoisomers in approx equal proportions. Product containing 51% RR,SS- and 49% RS,SR-diastereomers, mp 124-129 °C /Hydrochloride/ |
| Chemical Classes | Other Uses -> Animal Feed Additives |
COMPUTED DESCRIPTORS
| Molecular Weight | 301.4 g/mol |
|---|---|
| XLogP3 | 2.7 |
| Hydrogen Bond Donor Count | 4 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 7 |
| Exact Mass | 301.16779360 g/mol |
| Monoisotopic Mass | 301.16779360 g/mol |
| Topological Polar Surface Area | 72.7 Ų |
| Heavy Atom Count | 22 |
| Formal Charge | 0 |
| Complexity | 297 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 2 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
| Compound Is Canonicalized | Yes |
PRODUCT INTRODUCTION
description
4-(1-hydroxy-2-{[4-(4-hydroxyphenyl)butan-2-yl]amino}ethyl)phenol is a secondary amino compound that is 4-(2-amino-1-hydroxyethyl)phenol in which one of the hydrogens attached to the nitrogen is replaced by a 4-(p-hydroxyphenyl)butan-2-yl group. It is a polyphenol, a secondary amino compound, a member of benzyl alcohols and a secondary alcohol.