Nylidrin , CAS No.447-41-6

CAS: 447-41-6 Cat. No.: N1369915 EC Number: 207-182-2 PubChem CID: 4567

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

Canonical Smiles

CC(CCC1=CC=CC=C1)NC(C)C(C2=CC=C(C=C2)O)O

IUPAC Name

4-[1-hydroxy-2-(4-phenylbutan-2-ylamino)propyl]phenol

InChIKey

PTGXAUBQBSGPKF-UHFFFAOYSA-N

INCHI

1S/C19H25NO2/c1-14(8-9-16-6-4-3-5-7-16)20-15(2)19(22)17-10-12-18(21)13-11-17/h3-7,10-15,19-22H,8-9H2,1-2H3

Isomeric SMILES

CC(CCC1=CC=CC=C1)NC(C)C(C2=CC=C(C=C2)O)O

Alternate CAS

447-41-6,849-55-8 (hydrochloride)

PubChem CID

4567

MeSH Entry Terms

Arlidin;Bufenine;Buphenin;Buphenine;Dilatol;Hydrochloride, Nylidrin;Nylidrin;Nylidrin Hydrochloride

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Phenylpropanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylpropanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpropanes
• Alternative Parents: Aralkylamines 1-hydroxy-2-unsubstituted benzenoids Secondary alcohols 1,2-aminoalcohols Dialkylamines Organopnictogen compounds Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylpropane - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Aralkylamine - 1,2-aminoalcohol - Secondary alcohol - Secondary aliphatic amine - Secondary amine - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Amine - Alcohol - Aromatic alcohol - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 299.400 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 7
• Exact Mass: 299.189 Da
• Monoisotopic Mass: 299.189 Da
• Topological Polar Surface Area: 52.500 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 296.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 3
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1