CID 18738286 , CAS No.915922-17-7

CAS: 915922-17-7 Cat. No.: C1012890 PubChem CID: 47000714

Storage

Room temperature

Specifications

Conditions de stockage de stockage

Room temperature

Noms et identifiants

Sourires canoniques

CNCC1=CC=CC=C1CN(C)C.Cl.Cl

IUPAC Name

1-[2-[(dimethylamino)methyl]phenyl]-N-methylmethanamine;dihydrochloride

InChIKey

OOGFCSIAUCPZBH-UHFFFAOYSA-N

INCHI

1S/C11H18N2.2ClH/c1-12-8-10-6-4-5-7-11(10)9-13(2)3;;/h4-7,12H,8-9H2,1-3H3;2*1H

Isomères SMILES

CNCC1=CC=CC=C1CN(C)C.Cl.Cl

PubChem CID

47000714

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Phenylmethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylmethylamines
• Alternative Parents: Benzylamines Aralkylamines Trialkylamines Dialkylamines Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylmethylamine - Benzylamine - Aralkylamine - Tertiary aliphatic amine - Tertiary amine - Secondary amine - Secondary aliphatic amine - Organic nitrogen compound - Hydrocarbon derivative - Hydrochloride - Organonitrogen compound - Amine - Aromatic homomonocyclic 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

Propriétés chimiques et physiques

• Poids moléculaire: 178.270 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 178.147 Da
• Monoisotopic Mass: 178.147 Da
• Topological Polar Surface Area: 15.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 134.000
• 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