trans-4-((Dimethylamino)methyl)cyclohexanamine diacetate - ≥97% , CAS No.1356953-44-0

CAS: 1356953-44-0 Cat. No.: T993555 Molecular Weight: 216.32 PubChem CID: 66715357

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(=O)O.CC(=O)O.CN(C)CC1CCC(CC1)N
• IUPAC Name: acetic acid;4-[(dimethylamino)methyl]cyclohexan-1-amine
• InChIKey: VLYWGPPEUCEXOK-UHFFFAOYSA-N
• INCHI: 1S/C9H20N2.2C2H4O2/c1-11(2)7-8-3-5-9(10)6-4-8;2*1-2(3)4/h8-9H,3-7,10H2,1-2H3;2*1H3,(H,3,4)
• Isomeric SMILES: CC(=O)O.CC(=O)O.CN(C)CC1CCC(CC1)N
• PubChem CID: 66715357
• Molecular Weight: 216.32

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Cyclohexylamines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Cyclohexylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Cyclohexylamines
• Alternative Parents: Trialkylamines Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Not available
• Substituents: Cyclohexylamine - Tertiary aliphatic amine - Tertiary amine - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Primary amine - Organooxygen compound - Primary aliphatic amine - Carbonyl group - Amine - Aliphatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as cyclohexylamines. These are organic compounds containing a cyclohexylamine moiety, which consist of a cyclohexane ring attached to an amine group.
• 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: 276.370 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 276.205 Da
• Monoisotopic Mass: 276.205 Da
• Topological Polar Surface Area: 104.000 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 135.000
• 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: 3

XLogP3