Taxonomic Classification

Taxonomy Tree

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Aniline and substituted anilines
Intermediate Tree Nodes	Not available
Direct Parent	Aniline and substituted anilines
Alternative Parents	Nitriles Primary amines Organopnictogen compounds Hydrocarbon derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Aniline or substituted anilines - Nitrile - Carbonitrile - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Primary amine - Organonitrogen compound - Amine - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety.
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

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

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

Analytical Chart:

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3 results found

Lot Number	Certificate Type	Date	Item
H2507334	Certificate of Analysis	Apr 09, 2025	C627010
H2507426	Certificate of Analysis	Apr 09, 2025	C627010
H2507427	Certificate of Analysis	Apr 09, 2025	C627010

Chemical and Physical Properties

Molecular Weight	186.250 g/mol
XLogP3	2.300
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	186.116 Da
Monoisotopic Mass	186.116 Da
Topological Polar Surface Area	49.800 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	236.000
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	C1CCC(C1)(C#N)C2=CC=C(C=C2)N
IUPAC Name	1-(4-aminophenyl)cyclopentane-1-carbonitrile
InChIKey	GIBAIULVBOBDED-UHFFFAOYSA-N
INCHI	1S/C12H14N2/c13-9-12(7-1-2-8-12)10-3-5-11(14)6-4-10/h3-6H,1-2,7-8,14H2
Isomeric SMILES	C1CCC(C1)(C#N)C2=CC=C(C=C2)N
Alternate CAS	115279-73-7
PubChem CID	767958
Molecular Weight	186.25

1-(4-Aminophenyl)cyclopentanecarbonitrile - ≥97% , CAS No.115279-73-7

Specifications