1-Benzylpyrrolidine-3-carbonitrile

C₁₂H₁₄N₂CAS 10603-52-8186.26 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
logP: 2.03Crippen estimate
Polar surface area: 27.0 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 2

Hazards

Danger

H301 Toxic if swallowed33.3% of notifiers
H302 Harmful if swallowed33.3% of notifiers
H312 Harmful in contact with skin33.3% of notifiers
H315 Causes skin irritation66.7% of notifiers
H318 Causes serious eye damage33.3% of notifiers
H319 Causes serious eye irritation66.7% of notifiers
H332 Harmful if inhaled33.3% of notifiers
H335 May cause respiratory irritation66.7% of notifiers

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

10603-52-8

SMILES

C1CN(CC1C#N)CC2=CC=CC=C2

InChIKey

RYCQUUNQHVAFSM-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Names and synonyms

1 names

1-Benzyl-pyrrolidine-3-carbonitrile

Work with 1-Benzylpyrrolidine-3-carbonitrile

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

4-Benzylmorpholine-2-carbonitrile126645-52-156 % similar (3S)-1-(Phenylmethyl)-3-pyrrolidinol101385-90-456 % similar (R)-(+)-1-Benzyl-3-pyrrolidinol101930-07-856 % similar (3S)-(+)-1-Benzyl-3-aminopyrrolidine114715-38-756 % similar (3R)-1-Benzylpyrrolidin-3-amine114715-39-856 % similar 1-Benzyl-3-aminopyrrolidine18471-40-456 % similar 1-(Phenylmethyl)-3-pyrrolidinol775-15-556 % similar (3S)-(+)-1-Benzyl-3-(methylamino)pyrrolidine169749-99-953 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Piperidin-1-yl-benzonitrile72752-52-4 Detomidine76631-46-4

Elsewhere

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