1-(4-Chlorophenyl)-3-(4-methoxyanilino)-1-propanol , CAS No.175783-80-9

CAS: 175783-80-9 Cat. No.: C961115 Molecular Weight: 291.78 PubChem CID: 3273693

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC1=CC=C(C=C1)NCCC(C2=CC=C(C=C2)Cl)O
• IUPAC Name: 1-(4-chlorophenyl)-3-(4-methoxyanilino)propan-1-ol
• InChIKey: BJXLDKJEHCTORC-UHFFFAOYSA-N
• INCHI: 1S/C16H18ClNO2/c1-20-15-8-6-14(7-9-15)18-11-10-16(19)12-2-4-13(17)5-3-12/h2-9,16,18-19H,10-11H2,1H3
• Isomeric SMILES: COC1=CC=C(C=C1)NCCC(C2=CC=C(C=C2)Cl)O
• PubChem CID: 3273693
• Molecular Weight: 291.78

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenol ethers
      • Subclass Aminophenyl ethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenol ethers
• Subclass: Aminophenyl ethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Aminophenyl ethers
• Alternative Parents: Methoxyanilines Phenylalkylamines Phenoxy compounds Methoxybenzenes Anisoles Secondary alkylarylamines Chlorobenzenes Alkyl aryl ethers Aryl chlorides 1,3-aminoalcohols Secondary alcohols Organochlorides Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aminophenyl ether - Methoxyaniline - Phenoxy compound - Anisole - Methoxybenzene - Phenylalkylamine - Aniline or substituted anilines - Alkyl aryl ether - Chlorobenzene - Aralkylamine - Halobenzene - Secondary aliphatic/aromatic amine - Aryl chloride - Aryl halide - Monocyclic benzene moiety - 1,3-aminoalcohol - Secondary alcohol - Ether - Secondary amine - Organonitrogen compound - Organochloride - Organohalogen compound - Aromatic alcohol - Hydrocarbon derivative - Organic nitrogen compound - Alcohol - Organic oxygen compound - Amine - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aminophenyl ethers. These are aromatic compounds that contain a phenol ether, which carries an amine group on the benzene ring.
• 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: 291.770 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 291.103 Da
• Monoisotopic Mass: 291.103 Da
• Topological Polar Surface Area: 41.500 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 261.000
• 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