2-Piperidin-1-yl-benzonitrile

C₁₂H₁₄N₂CAS 72752-52-4186.26 g/mol

Open in Covalent MOL file

Nitrile Tertiary amine

Properties

Molecular formula: C₁₂H₁₄N₂
Molar mass: 186.26 g/mol
Exact mass: 186.1157 Da
Melting point: 37–39 °C
logP: 2.55Crippen estimate
Polar surface area: 27.0 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Hazards

H411 Toxic to aquatic life with long lasting effectsHazardous to the aquatic environment, long-term hazard

Harmonised EU classification (CLP Annex VI, index 608-047-00-4), via PubChem.

Precautionary statements

P273, P391, P501

Identifiers

CAS number

72752-52-4

SMILES

N#Cc1ccccc1N1CCCCC1

InChIKey

MEBVSLLKZSAIGK-UHFFFAOYSA-N

InChI

InChI=1S/C12H14N2/c13-10-11-6-2-3-7-12(11)14-8-4-1-5-9-14/h2-3,6-7H,1,4-5,8-9H2

Weigh it out

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

Names and synonyms

4 names

2-(1-Piperidinyl)benzonitrile
Benzonitrile, 2-(1-piperidinyl)-
2-Piperidinobenzonitrile
2-(Piperidin-1-yl)benzonitrile

Work with 2-Piperidin-1-yl-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

1-(2-Cyanophenyl)piperazine111373-03-668 % similar 2-(Piperidin-1-yl)aniline39643-31-750 % similar 2-(Pyrrolidin-1-yl)phenol4787-77-347 % similar Phthalonitrile91-15-646 % similar 2-(Piperidin-1-yl)benzaldehyde34595-26-146 % similar N-Phenylpiperidine4096-20-243 % similar 2-Cyanobenzeneacetonitrile3759-28-242 % similar (αS)-α-(2-Methylpropyl)-2-(1-piperidinyl)benzenemethanamine147769-93-541 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

1-Benzylpyrrolidine-3-carbonitrile10603-52-8 Detomidine76631-46-4

Elsewhere

PubChem CAS Common Chemistry NIST WebBook