2-(1-Benzylpyrrolidin-3-yl)acetonitrile

HCID 12364519CAS 55278-09-6

Substructure search Find similar structures

Basic information

Standard SMILES: N#CCC1CCN(Cc2ccccc2)C1
InChIKey: HYBXAXKMVJEWHM-UHFFFAOYSA-N
Molecular formula: C13H16N2
Average molar mass: 200.28 g/mol
Monoisotopic mass: 200.13134851

Names & identifiers

Preferred name: 2-(1-Benzylpyrrolidin-3-yl)acetonitrile
IUPAC: 2-(1-benzylpyrrolidin-3-yl)acetonitrile

Names & synonyms

2-(1-Benzylpyrrolidin-3-yl)acetonitrileRefChem:450868845-119-655278-09-6(1-Benzyl-pyrrolidin-3-yl)-acetonitrile(1-benzylpyrrolidin-3-yl)acetonitrileSCHEMBL5968982DTXSID80494362HYBXAXKMVJEWHM-UHFFFAOYSA-NFCA27809(1-benzyl-3-pyrrolidinyl)acetonitrileAKOS005067807

Show more names

(3RS)-1-benzyl-3-cyanomethyl pyrrolidineCS-0251028G23892EN300-5323174

Database identifiers

CAS: 55278-09-6
PubChem CID: 12364519
DTXSID: DTXSID80494362
EC Number: 845-119-6

Properties

Computed structural properties

XLogP: 1.8
Topological polar surface area: 27 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 3
Heavy atoms: 15
Formal charge: 0
Complexity: 234

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.