4-Bromo-2-[(3,4-dimethylanilino)methyl]phenol - ≥90% , CAS No.329777-35-7

CAS: 329777-35-7 Cat. No.: B983244 Molecular Weight: 306.21 PubChem CID: 822026

GRADE & PURITY ≥90%

Storage

Room temperature

Specifications

Specifications & Purity

≥90%

Storage

Room temperature

Purity

≥90%

Names and Identifiers

• Canonical Smiles: CC1=C(C=C(C=C1)NCC2=C(C=CC(=C2)Br)O)C
• IUPAC Name: 4-bromo-2-[(3,4-dimethylanilino)methyl]phenol
• InChIKey: YTRXTWUSKNADKA-UHFFFAOYSA-N
• INCHI: 1S/C15H16BrNO/c1-10-3-5-14(7-11(10)2)17-9-12-8-13(16)4-6-15(12)18/h3-8,17-18H,9H2,1-2H3
• Isomeric SMILES: CC1=C(C=C(C=C1)NCC2=C(C=CC(=C2)Br)O)C
• PubChem CID: 822026
• Molecular Weight: 306.21

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: o-Xylenes Phenylalkylamines P-bromophenols Benzylamines Aniline and substituted anilines Secondary alkylarylamines Bromobenzenes 1-hydroxy-2-unsubstituted benzenoids Aryl bromides Organopnictogen compounds Organooxygen compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylbenzamine - Benzylamine - 4-halophenol - 4-bromophenol - Aniline or substituted anilines - O-xylene - Xylene - Phenylalkylamine - Bromobenzene - Halobenzene - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Secondary aliphatic/aromatic amine - Aralkylamine - Aryl bromide - Aryl halide - Secondary amine - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Organic nitrogen compound - Amine - Organopnictogen compound - Hydrocarbon derivative - 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: 306.200 g/mol
• XLogP3: 4.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 305.042 Da
• Monoisotopic Mass: 305.042 Da
• Topological Polar Surface Area: 32.299 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 261.000
• 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