1-(4-Fluorobenzyl)-1,4-diazepane dihydrochloride hydrate , CAS No.1049733-90-5

CAS: 1049733-90-5 Cat. No.: F1000931 Molecular Weight: 299.21 PubChem CID: 2782942

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1CNCCN(C1)CC2=CC=C(C=C2)F.O.Cl.Cl
• IUPAC Name: 1-[(4-fluorophenyl)methyl]-1,4-diazepane;hydrate;dihydrochloride
• InChIKey: JWEBWGCPXUOYJA-UHFFFAOYSA-N
• INCHI: 1S/C12H17FN2.2ClH.H2O/c13-12-4-2-11(3-5-12)10-15-8-1-6-14-7-9-15;;;/h2-5,14H,1,6-10H2;2*1H;1H2
• Isomeric SMILES: C1CNCCN(C1)CC2=CC=C(C=C2)F.O.Cl.Cl
• PubChem CID: 2782942
• Molecular Weight: 299.21

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: Phenylmethylamines
• Alternative Parents: Benzylamines Fluorobenzenes Aralkylamines 1,4-diazepanes Aryl fluorides Trialkylamines Dialkylamines Azacyclic compounds Organopnictogen compounds Organofluorides Organic oxides Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzylamine - Phenylmethylamine - 1,4-diazepane - Diazepane - Fluorobenzene - Halobenzene - Aralkylamine - Aryl fluoride - Aryl halide - Tertiary aliphatic amine - Tertiary amine - Secondary aliphatic amine - Azacycle - Organoheterocyclic compound - Secondary amine - Organohalogen compound - Hydrochloride - Amine - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Organopnictogen compound - Organofluoride - Organonitrogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 299.210 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 298.101 Da
• Monoisotopic Mass: 298.101 Da
• Topological Polar Surface Area: 16.300 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 178.000
• 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: 4

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