2-Hydroxydesipramine , CAS No.1977-15-7

CAS: 1977-15-7 Cat. No.: H1055273 PubChem CID: 121249

Storage

Room temperature

Specifications

Storage

Room temperature

Namen und Kennungen

Kanonisches Lächeln

CNCCCN1C2=C(CCC3=CC=CC=C31)C=C(C=C2)O

IUPAC Name

11-[3-(methylamino)propyl]-5,6-dihydrobenzo[b][1]benzazepin-3-ol

InChIKey

NVJBOLMRGMDGLD-UHFFFAOYSA-N

INCHI

1S/C18H22N2O/c1-19-11-4-12-20-17-6-3-2-5-14(17)7-8-15-13-16(21)9-10-18(15)20/h2-3,5-6,9-10,13,19,21H,4,7-8,11-12H2,1H3

Isomere SMILES

CNCCCN1C2=C(CCC3=CC=CC=C31)C=C(C=C2)O

Alternative CAS-Nummer

1977-15-7

PubChem CID

121249

MeSH-Eintrag

2-hydroxy-desipramine;2-hydroxydesipramine;2-hydroxydesipramine fumarate;2-hydroxydesipramine monofumarate;2-hydroxydesipramine monohydrochloride;2-hydroxydesmethylimipramine;2-OH-DMI

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Benzazepines
      • Subclass Dibenzazepines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Benzazepines
• Subclass: Dibenzazepines
• Intermediate Tree Nodes: Not available
• Direct Parent: Dibenzazepines
• Alternative Parents: Alkyldiarylamines Azepines 1-hydroxy-2-unsubstituted benzenoids Dialkylamines Azacyclic compounds Organopnictogen compounds Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Dibenzazepine - Alkyldiarylamine - Tertiary aliphatic/aromatic amine - Azepine - 1-hydroxy-2-unsubstituted benzenoid - Benzenoid - Tertiary amine - Secondary amine - Secondary aliphatic amine - Azacycle - Hydrocarbon derivative - Amine - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as dibenzazepines. These are compounds with two benzene rings connected by an azepine ring. Azepine is an unsaturated seven-member heterocycle with one nitrogen atom replacing a carbon atom.
• 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: 282.400 g/mol
• XLogP3: 4.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 282.173 Da
• Monoisotopic Mass: 282.173 Da
• Topological Polar Surface Area: 35.500 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 322.000
• 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