Taxonomic Classification

Taxonomy Tree

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	Alkylhydrazines Organopnictogen compounds Hydrocarbon derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Monocyclic benzene moiety - Alkylhydrazine - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Hydrazine derivative - 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
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

3D Structure

Associated Targets(Human)

AOC3 Tchem Membrane primary amine oxidase (1 Activities)

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

Associated Targets(non-human)

AOC3 Amine oxidase, copper containing (44 Activities)

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

Mechanisms of Action

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	136.190 g/mol
XLogP3	1.200
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	136.1 Da
Monoisotopic Mass	136.1 Da
Topological Polar Surface Area	29.300 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	87.300
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

Solution Calculators

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Reviews

Canonical Smiles	CN(CC1=CC=CC=C1)N
IUPAC Name	1-benzyl-1-methylhydrazine
InChIKey	FTBYHABJPALDSP-UHFFFAOYSA-N
INCHI	1S/C8H12N2/c1-10(9)7-8-5-3-2-4-6-8/h2-6H,7,9H2,1H3
Isomeric SMILES	CN(CC1=CC=CC=C1)N
PubChem CID	198458
Molecular Weight	136.19

1-Benzyl-1-methylhydrazine , CAS No.3931-52-0

Specifications