Taxonomic Classification

Taxonomy Tree

Kingdom	Organic compounds
Superclass	Benzenoids
Clase	Benzene and substituted derivatives
Subclass	Phenylmethylamines
Intermediate Tree Nodes	Not available
Direct Parent	Phenylmethylamines
Alternative Parents	Benzylamines Aralkylamines N-alkylpyrrolidines Trialkylamines Nitriles Azacyclic compounds Hydrocarbon derivatives
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Benzylamine - Phenylmethylamine - Aralkylamine - N-alkylpyrrolidine - Pyrrolidine - Tertiary amine - Tertiary aliphatic amine - Nitrile - Carbonitrile - Azacycle - Organoheterocyclic compound - Amine - Hydrocarbon derivative - Cyanide - Organonitrogen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
Descripción	This compound belongs to the class of organic compounds known as phenylmethylamines. These are compounds containing a phenylmethtylamine moiety, which consists of a phenyl group substituted by an methanamine.
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

Estructura 3D

Objetivos asociados (no humanos)

Pseudomonas aeruginosa (123386 Activities)

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

Mecanismos de acción

Certificados (CoA, COO, BSE/TSE y tabla de análisis)

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

Analytical Chart:

Propiedades químicas y físicas

Peso molecular	186.250 g/mol
XLogP3	1.600
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	186.116 Da
Monoisotopic Mass	186.116 Da
Topological Polar Surface Area	27.000 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	222.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	0
Covalently-Bonded Unit Count	1

Calculadoras de soluciones

Determine the necessary mass, volume, or concentration for preparing a solution.

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Reseñas

Sonrisas canónicas	C1CN(CC1C#N)CC2=CC=CC=C2
IUPAC Name	1-benzylpyrrolidine-3-carbonitrile
InChIKey	RYCQUUNQHVAFSM-UHFFFAOYSA-N
INCHI	1S/C12H14N2/c13-8-12-6-7-14(10-12)9-11-4-2-1-3-5-11/h1-5,12H,6-7,9-10H2
Isómeros SMILES	C1CN(CC1C#N)CC2=CC=CC=C2
CAS alternativo	10603-52-8
PubChem CID	4674579
Peso molecular	186.26

1-benzylpyrrolidine-3-carbonitrile - ≥97% , CAS No.10603-52-8

Specifications