N-(2-Methoxybenzyl)propan-1-amine - ≥95% , CAS No.807343-01-7

CAS: 807343-01-7 Cat. No.: N693261 Summenformel: C₁₁H₁₇NO Molekulargewicht: 179.26 PubChem CID: 4716604

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Spezifikationen & Reinheit

≥95%

Storage

Room temperature

Reinheit

≥95%

Produkteigenschaften

• ALogP: 2.3

Namen und Kennungen

• Kanonisches Lächeln: CCCNCC1=CC=CC=C1OC
• IUPAC Name: N-[(2-methoxyphenyl)methyl]propan-1-amine
• InChIKey: JDUNMOVTNMQDIG-UHFFFAOYSA-N
• INCHI: 1S/C11H17NO/c1-3-8-12-9-10-6-4-5-7-11(10)13-2/h4-7,12H,3,8-9H2,1-2H3
• Isomere SMILES: CCCNCC1=CC=CC=C1OC
• PubChem CID: 4716604
• Molekulargewicht: 179.26

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Phenylmethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylmethylamines
• Alternative Parents: Phenoxy compounds Methoxybenzenes Benzylamines Anisoles Aralkylamines Alkyl aryl ethers Dialkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Anisole - Benzylamine - Phenol ether - Phenylmethylamine - Methoxybenzene - Phenoxy compound - Alkyl aryl ether - Aralkylamine - Secondary amine - Ether - Secondary aliphatic amine - Organooxygen compound - Organonitrogen compound - Amine - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as phenylmethylamines. These are compounds containing a phenylmethtylamine moiety, which consists of a phenyl group substituted by an methanamine.
• 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 179.260 g/mol
• XLogP3: 2.300
• 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: 21.300 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