3,3-Diphenyl-N-dimethylpropylamine , CAS No.4646-55-3

CAS: 4646-55-3 Cat. No.: D668082 Molecular Weight: 239.35

Synonyms

3,3-Diphenyl-N-dimethylpropylamine | N,N-Dimethyl-3,3-diphenylpropan-1-amine | FCJ7Q4D8PL | Benzenepropanamine, N,N-dimethyl-gamma-phenyl- | Oprea1_032403 | n,n-dimethyl-3,3-diphenylpropylamine | UNII-FCJ7Q4D8PL | N,N-DIMETHYL-3,3-DIPHENYL-PROPAN-1-AMINE

Storage

Room temperature

Specifications

Synonyms

3, 3-Diphenyl-N-dimethylpropylamine | N, N-Dimethyl-3, 3-diphenylpropan-1-amine | FCJ7Q4D8PL | Benzenepropanamine, N, N-dimethyl-gamma-phenyl- | Oprea1_032403 | n, n-dimethyl-3, 3-diphenylpropylamine | UNII-FCJ7Q4D8PL | N, N-DIMETHYL-3, 3-DIPHENYL-PROPAN-1-AMINE

Storage

Room temperature

Product Properties

• ALogP: 3.4

Names and Identifiers

• Canonical Smiles: CN(C)CCC(C1=CC=CC=C1)C2=CC=CC=C2
• IUPAC Name: N,N-dimethyl-3,3-diphenylpropan-1-amine
• InChIKey: YHDCGYWZEFIUHE-UHFFFAOYSA-N
• INCHI: 1S/C17H21N/c1-18(2)14-13-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3
• Isomeric SMILES: CN(C)CCC(C1=CC=CC=C1)C2=CC=CC=C2
• Molecular Weight: 239.35
• Reaxy-Rn: 2113164
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2113164&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 Trialkylamines Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylmethane - Aralkylamine - Tertiary aliphatic amine - Tertiary amine - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - 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)

HRH1 Tclin Histamine H1 receptor (1 Activities)

Discover Target: HRH1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

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

• Molecular Weight: 239.350 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 5
• Exact Mass: 239.167 Da
• Monoisotopic Mass: 239.167 Da
• Topological Polar Surface Area: 3.200 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 194.000
• 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