4-(1-Piperazinyl)benzonitrile

C₁₁H₁₃N₃CAS 68104-63-2187.25 g/mol

Open in Covalent MOL file

Nitrile Secondary amine Tertiary amine

Properties

Molecular formula: C₁₁H₁₃N₃
Molar mass: 187.25 g/mol
Exact mass: 187.1109 Da
Melting point: 65–66 °C
logP: 0.97Crippen estimate
Polar surface area: 39.1 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed97.7% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation97.7% of notifiers

Aggregated from 43 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

68104-63-2

SMILES

N#Cc1ccc(N2CCNCC2)cc1

InChIKey

DJJNYEXRPRQXPD-UHFFFAOYSA-N

InChI

InChI=1S/C11H13N3/c12-9-10-1-3-11(4-2-10)14-7-5-13-6-8-14/h1-4,13H,5-8H2

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

6 names

Benzonitrile, 4-(1-piperazinyl)-
1-(4-Cyanophenyl)piperazine
4-Piperazinylbenzenecarbonitrile
N-(4-Cyanophenyl)piperazine
4-Piperazinobenzonitrile
4-(Piperazin-1-yl)benzonitrile

Work with 4-(1-Piperazinyl)benzonitrile

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

6-Piperazinonicotinonitrile149554-29-060 % similar Phenylpiperazine92-54-659 % similar 1-Biphenyl-4-yl-piperazine180698-19-556 % similar 1-(4-Chlorophenyl)piperazine38212-33-855 % similar 1-Phenylpiperazine hydrochloride2210-93-753 % similar 1-(4-Fluorophenyl)piperazine2252-63-353 % similar 1-(p-Tolyl)piperazine39593-08-353 % similar p-(1-Piperazinyl)phenol56621-48-853 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

1-(2-Cyanophenyl)piperazine111373-03-6 (S)-1-(5-Phenyl-1H-imidazol-2-yl)ethanamine864825-23-0

Elsewhere

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