3-(Piperazin-1-yl)propanenitrile

C₇H₁₃N₃CAS 34064-86-3139.20 g/mol

Open in Covalent MOL file

Nitrile Secondary amine Tertiary amine

Properties

Molecular formula: C₇H₁₃N₃
Molar mass: 139.20 g/mol
Exact mass: 139.1109 Da
logP: -0.19Crippen estimate
Polar surface area: 39.1 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed97.8% of notifiers
H312 Harmful in contact with skin97.8% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled97.8% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 46 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, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

34064-86-3

SMILES

C1CN(CCN1)CCC#N

InChIKey

MVOFPBMQTXKONX-UHFFFAOYSA-N

InChI

InChI=1S/C7H13N3/c8-2-1-5-10-6-3-9-4-7-10/h9H,1,3-7H2

Weigh it out

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

Names and synonyms

1 names

3-Piperazin-1-yl-propionitrile

Work with 3-(Piperazin-1-yl)propanenitrile

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

Pyrrolidine-1-propiononitrile26165-45-761 % similar 1-Piperidinepropanenitrile3088-41-358 % similar Idpn (chemical)111-94-455 % similar 4-Morpholinepropanenitrile4542-47-654 % similar 1-Pyrrolidinebutanenitrile35543-25-048 % similar 1-[2-(1-Pyrrolidinyl)ethyl]piperazine22763-69-546 % similar 1-(2-Piperidinoethyl)piperazine22763-65-144 % similar 1-Piperazineethanol103-76-442 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Methyl-1H-imidazole-1-propanamine2258-21-1 Triazabicyclodecene5807-14-7 2-(3,5-Dimethyl-1H-pyrazol-1-yl)ethan-1-amine62821-88-9 3-Amino-5-tert-butylpyrazole82560-12-1

Elsewhere

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