2-(((3-Methoxyphenyl)amino)methyl)phenol , CAS No.90383-17-8

CAS: 90383-17-8 Cat. No.: M1025433 Molecular Weight: 229.28 EC Number: 666-694-8 PubChem CID: 853656

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC1=CC=CC(=C1)NCC2=CC=CC=C2O
• IUPAC Name: 2-[(3-methoxyanilino)methyl]phenol
• InChIKey: RPTNQPWTZCSQDB-UHFFFAOYSA-N
• INCHI: 1S/C14H15NO2/c1-17-13-7-4-6-12(9-13)15-10-11-5-2-3-8-14(11)16/h2-9,15-16H,10H2,1H3
• Isomeric SMILES: COC1=CC=CC(=C1)NCC2=CC=CC=C2O
• PubChem CID: 853656
• Molecular Weight: 229.28

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylmethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylbenzamines
• Alternative Parents: Methoxyanilines Aminophenyl ethers Phenylalkylamines Phenoxy compounds Methoxybenzenes Benzylamines Anisoles Secondary alkylarylamines Alkyl aryl ethers 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylbenzamine - Aminophenyl ether - Methoxyaniline - Phenol ether - Phenoxy compound - Aniline or substituted anilines - Phenylalkylamine - Anisole - Benzylamine - Methoxybenzene - Alkyl aryl ether - Phenol - 1-hydroxy-2-unsubstituted benzenoid - 1-hydroxy-4-unsubstituted benzenoid - Aralkylamine - Secondary aliphatic/aromatic amine - Secondary amine - Ether - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylbenzamines. These are aromatic compounds consisting of a benzyl group that is N-linked to a benzamine.
• 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: 229.270 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 229.11 Da
• Monoisotopic Mass: 229.11 Da
• Topological Polar Surface Area: 41.500 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 222.000
• 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