N-Benzylidene-tert-butylamine - ≥98% , CAS No.6852-58-0

CAS: 6852-58-0 Cat. No.: N304380 Molecular Weight: 161.24 EC Number: 628-365-7

GRADE & PURITY ≥98%

Synonyms

N-Benzylidene-N-tert-butylamine | DTXSID301233813 | 2-Methyl-N-(phenylmethylene)-2-propanamine | N-benzylidene-t-butyl amine | SCHEMBL3258201 | (1E)-3,3-dimethyl-1-phenyl-2-azabut-1-ene | 10.14272/KFLSWDVYGSSZRX-FMIVXFBMSA-N | SCHEMBL12593473 | N-Benzylid

Storage

Room temperature,Desiccated

Shipped In

Normal

Overview

Product description

In vitro metabolism of N-benzyl-tert-butylamine in male hamster hepatic microsomal preparations has been studied. Kinetic studies of frustrated Lewis pair (FLP)-catalyzed hydrogenation and deuteration of N-benzylidene-tert-butylamine suggests that the reaction proceeds via autoinductive catalysis.

Specifications

Synonyms

N-Benzylidene-N-tert-butylamine | DTXSID301233813 | 2-Methyl-N-(phenylmethylene)-2-propanamine | N-benzylidene-t-butyl amine | SCHEMBL3258201 | (1E)-3, 3-dimethyl-1-phenyl-2-azabut-1-ene | 10.14272/KFLSWDVYGSSZRX-FMIVXFBMSA-N | SCHEMBL12593473 | N-Benzylid

Specifications & Purity

≥98%

Storage

Room temperature, Desiccated

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488187464
• Canonical Smiles: CC(C)(C)N=CC1=CC=CC=C1
• IUPAC Name: N-tert-butyl-1-phenylmethanimine
• InChIKey: KFLSWDVYGSSZRX-UHFFFAOYSA-N
• INCHI: 1S/C11H15N/c1-11(2,3)12-9-10-7-5-4-6-8-10/h4-9H,1-3H3
• Isomeric SMILES: CC(C)(C)N=CC1=CC=CC=C1
• Molecular Weight: 161.24
• Reaxy-Rn: 1906462
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1906462&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzene and substituted derivatives
• Alternative Parents: Shiff bases Propargyl-type 1,3-dipolar organic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Monocyclic benzene moiety - Shiff base - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Aldimine - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Imine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
• 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

• Refractive Index: n20/D 1.52 (lit.)
• Flash Point(°C): 78°C
• Boil Point(°C): 209°C(lit.)
• Molecular Weight: 161.240 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 161.12 Da
• Monoisotopic Mass: 161.12 Da
• Topological Polar Surface Area: 12.400 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 147.000
• 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