3,3-Diphenylpropylamine - ≥98% , CAS No.5586-73-2

CAS: 5586-73-2 Cat. No.: D135644 Molecular Weight: 211.31 EC Number: 226-984-3

GRADE & PURITY ≥98%

Synonyms

MFCD00008202 | EINECS 226-984-3 | 3,3-diphenylpropan-1-amine | NSC137832 | NSC-137832 | Benzenepropanamine, .gamma.-phenyl- | Propylamine, 3,3-diphenyl- | 3,3-Diphenylpropylamine | NSC 137832 | C31E561S64 | UNII-C31E561S64 | α-(2-Aminoethyl)diphenylmethan

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

3,3-Diphenylpropylamine was used as internal standard for simultaneous determination of D- and L-modafinil in human plasma using stereospecific high-performance liquid chromatographic method. It was used as starting reagent in the synthesis of 3,3-diphenylpropylisocyanate

Specifications

Synonyms

MFCD00008202 | EINECS 226-984-3 | 3, 3-diphenylpropan-1-amine | NSC137832 | NSC-137832 | Benzenepropanamine, .gamma.-phenyl- | Propylamine, 3, 3-diphenyl- | 3, 3-Diphenylpropylamine | NSC 137832 | C31E561S64 | UNII-C31E561S64 | α-(2-Aminoethyl)diphenylmethan

Specifications & Purity

≥98%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488185761
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488185761
• Canonical Smiles: C1=CC=C(C=C1)C(CCN)C2=CC=CC=C2
• IUPAC Name: 3,3-diphenylpropan-1-amine
• InChIKey: KISZTEOELCMZPY-UHFFFAOYSA-N
• INCHI: 1S/C15H17N/c16-12-11-15(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,15H,11-12,16H2
• Isomeric SMILES: C1=CC=C(C=C1)C(CCN)C2=CC=CC=C2
• WGK Germany: 3
• Molecular Weight: 211.31
• Reaxy-Rn: 1958595
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1958595&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Diphenylmethanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylmethanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylmethanes
• Alternative Parents: Aralkylamines Organopnictogen compounds Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylmethane - Aralkylamine - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Primary amine - Organonitrogen compound - Primary aliphatic amine - Amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
• 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

Associated Targets(Human)

HTR2A Tclin Serotonin 2a (5-HT2a) receptor (14758 Activities)

Discover Target: HTR2A

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Chloroform (Sparingly), Methanol (Slightly)
• Sensitivity: air sensitive
• Refractive Index: 1.583
• Flash Point(°F): 235.4 °F
• Flash Point(°C): 113 °C
• Boil Point(°C): 166 °C/2 mmHg
• Melt Point(°C): 24 °C
• Molecular Weight: 211.300 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 4
• Exact Mass: 211.136 Da
• Monoisotopic Mass: 211.136 Da
• Topological Polar Surface Area: 26.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 160.000
• 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