N-Isopropylaniline - analytical standard , CAS No.768-52-5

CAS: 768-52-5 Cat. No.: I101923 Molecular Weight: 135.21 Beilstein Registry Number: 2205870 EC Number: 212-196-7

GRADE & PURITY Analytical standard

Synonyms

AKOS000120988 | Isopropylaniline | UNII-I7Y9616F3R | SCHEMBL66892 | D70367 | Aniline, N-isopropyl- | A838867 | GS-3034 | MFCD00026347 | AC-14912 | I7Y9616F3R | DTXSID7025479 | N-ISOPROPYLANILINE | N-iso-Propylaniline | n-isopropyl-aniline | CCRIS 4831 | I

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

AKOS000120988 | Isopropylaniline | UNII-I7Y9616F3R | SCHEMBL66892 | D70367 | Aniline, N-isopropyl- | A838867 | GS-3034 | MFCD00026347 | AC-14912 | I7Y9616F3R | DTXSID7025479 | N-ISOPROPYLANILINE | N-iso-Propylaniline | n-isopropyl-aniline | CCRIS 4831 | I

Specifications & Purity

analytical standard

Storage

Room temperature

Shipped In

Normal

Grade

Analytical standard

Names and Identifiers

• Canonical Smiles: CC(C)NC1=CC=CC=C1
• IUPAC Name: N-propan-2-ylaniline
• InChIKey: FRCFWPVMFJMNDP-UHFFFAOYSA-N
• INCHI: 1S/C9H13N/c1-8(2)10-9-6-4-3-5-7-9/h3-8,10H,1-2H3
• Isomeric SMILES: CC(C)NC1=CC=CC=C1
• WGK Germany: 3
• RTECS: BY4190000
• UN Number: 2810
• Packing Group: I
• Molecular Weight: 135.21
• Beilstein: 2205870
• Reaxy-Rn: 2205871
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2205871&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Amines
        • Level5 Aralkylamines
          • Level6 Phenylalkylamines
            • Level7 Phenylisopropylamines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Amines
• Intermediate Tree Nodes: Aralkylamines - Phenylalkylamines
• Direct Parent: Phenylisopropylamines
• Alternative Parents: Aniline and substituted anilines Secondary alkylarylamines Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylisopropylamine - Aniline or substituted anilines - Secondary aliphatic/aromatic amine - Benzenoid - Monocyclic benzene moiety - Secondary amine - Organopnictogen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylisopropylamines. These are organic aromatic compounds containing a 1-phenylpropan-2-amine moiety.
• 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)

POLI Tchem DNA polymerase iota (116820 Activities)

Discover Target: POLI

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

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

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

ERG Tbio Transcriptional regulator ERG (5589 Activities)

Discover Target: ERG

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

Associated Targets(non-human)

Plasmodium falciparum (966862 Activities)

Explore this target

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

lef Anthrax lethal factor (7585 Activities)

Discover Target: lef

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

pfk 6-phospho-1-fructokinase (7870 Activities)

Discover Target: pfk

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

TGR Thioredoxin glutathione reductase (28579 Activities)

Discover Target: TGR

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

Mechanisms of Action

Chemical and Physical Properties

• Refractive Index: 1.54
• Flash Point(°F): 179.6 °F
• Flash Point(°C): 88 °C
• Boil Point(°C): 213°C
• Melt Point(°C): -50 °C
• Molecular Weight: 135.210 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 135.105 Da
• Monoisotopic Mass: 135.105 Da
• Topological Polar Surface Area: 12.000 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 82.700
• 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

References

1. Ming-Hui He, Mei-Lin Su, Zhao-Hui Yu, Guang-Xue Chen, Zhao-Hua Zeng, Jian-Wen Yang.  (2014)  Benzoylformamides as new photocaged bases for photo-latent anion polymerization.  CHINESE CHEMICAL LETTERS,      [PMID:] [10.1016/j.cclet.2014.10.002]