(2-Methoxybenzyl)propylamine - ≥95% , CAS No.154585-02-1

CAS: 154585-02-1 Cat. No.: M1007652 Formule: C₁₁H₁₇NO Poids moléculaire: 179.260

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Spécifications et pureté

≥95%

Conditions de stockage de stockage

Room temperature

Pureté

≥95%

Noms et identifiants

Sourires canoniques

COC1=CC=CC=C1CCCCN

IUPAC Name

4-(2-methoxyphenyl)butan-1-amine

InChIKey

MACWKONDJFBMEY-UHFFFAOYSA-N

INCHI

1S/C11H17NO/c1-13-11-8-3-2-6-10(11)7-4-5-9-12/h2-3,6,8H,4-5,7,9,12H2,1H3

Poids moléculaire

179.260

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Phenylbutylamines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Phenylbutylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylbutylamines
• Alternative Parents: Phenoxy compounds Methoxybenzenes Anisoles Aralkylamines Alkyl aryl ethers Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylbutylamine - Anisole - Phenol ether - Methoxybenzene - Phenoxy compound - Aralkylamine - Alkyl aryl ether - Ether - Primary amine - Organic nitrogen compound - Amine - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Hydrocarbon derivative - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylbutylamines. These are compounds containing a phenylbutylamine moiety, which consists of a phenyl group substituted at the fourth carbon by an butan-1-amine.
• 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

Propriétés chimiques et physiques

• Poids moléculaire: 179.260 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 179.131 Da
• Monoisotopic Mass: 179.131 Da
• Topological Polar Surface Area: 35.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 127.000
• 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