Taxonomic Classification

Taxonomy Tree

Kingdom	Organic compounds
Superclass	Organic nitrogen compounds
Class	Organonitrogen compounds
Subclass	Amines
Intermediate Tree Nodes	Aralkylamines
Direct Parent	Phenylalkylamines
Alternative Parents	Aniline and substituted anilines Secondary alkylarylamines Imidolactams Imidazolines Propargyl-type 1,3-dipolar organic compounds Carboximidamides Carboxamidines Azacyclic compounds Hydrocarbon derivatives
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Phenylalkylamine - Aniline or substituted anilines - Secondary aliphatic/aromatic amine - Monocyclic benzene moiety - Benzenoid - Imidolactam - 2-imidazoline - Propargyl-type 1,3-dipolar organic compound - Organoheterocyclic compound - Carboximidamide - Secondary amine - Azacycle - Amidine - Carboxylic acid amidine - Organic 1,3-dipolar compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as phenylalkylamines. These are organic amines where the amine group is secondary and linked on one end to a phenyl group and on the other end, to an alkyl group.
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)

NISCH Tclin Nischarin (1 Activities)

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

NISCH Tclin Nischarin (304 Activities)

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

Associated Targets(non-human)

Adra1b Adrenergic receptor alpha-1 (5652 Activities)

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

Adra2c Adrenergic receptor alpha-2 (3313 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	175.230 g/mol
XLogP3	0.900
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Exact Mass	175.111 Da
Monoisotopic Mass	175.111 Da
Topological Polar Surface Area	36.400 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	183.000
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

Solution Calculators

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Reviews

Canonical Smiles	C1CN=C(N1)CNC2=CC=CC=C2
IUPAC Name	N-(4,5-dihydro-1H-imidazol-2-ylmethyl)aniline
InChIKey	FPZTYKLEJPXTKD-UHFFFAOYSA-N
INCHI	1S/C10H13N3/c1-2-4-9(5-3-1)13-8-10-11-6-7-12-10/h1-5,13H,6-8H2,(H,11,12)
Isomeric SMILES	C1CN=C(N1)CNC2=CC=CC=C2
PubChem CID	3084422
Molecular Weight	175.23

Phenamazoline , CAS No.501-62-2

Specifications