Quinuclidine

C7H13NCAS 100-76-5111.19 g/mol

Open in Covalent MOL file
N
Tertiary amine

Properties

Molecular formula
C7H13N
Molar mass
111.19 g/mol
Exact mass
111.1048 Da
Melting point
158 °C
Boiling point
100–105 °C (at 4 Torr)
logP
1.10Crippen estimate
Polar surface area
3.2 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
0

Hazards

Danger
Corrosive (GHS05)Acute Toxic (GHS06)Irritant (GHS07)

Aggregated from 46 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P262, P264, P264+P265, P270, P280, P301+P316, P302+P352, P305+P354+P338, P316, P317, P321, P330, P332+P317, P361+P364, P362+P364, P405, P501

Identifiers

CAS number
100-76-5
SMILES
C1CN2CCC1CC2
InChIKey
SBYHFKPVCBCYGV-UHFFFAOYSA-N
InChI
InChI=1S/C7H13N/c1-4-8-5-2-7(1)3-6-8/h7H,1-6H2

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

Names and synonyms

5 names
  • 1-Azabicyclo[2.2.2]octane
  • 1,4-Ethylenepiperidine
  • 1,4-Ethanopiperidine
  • ABCO
  • NSC 168431

Work with Quinuclidine

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

3-Methyl-N,N-bis(3-methylbutyl)-1-butanamine645-41-047 % similar Dabco280-57-942 % similar 1,4-Diazobicylco[3.2.2]nonane283-38-540 % similar 4-Aminomethyl-1-N-butylpiperidine65017-57-440 % similar 2-(1-Methylpiperidin-4-yl)ethanamine20845-38-935 % similar 1-Propylpiperidin-4-amine42389-59-335 % similar 2-(1-Benzylpiperidin-4-yl)ethan-1-amine86945-25-734 % similar (+-)-3-Quinuclidinol1619-34-732 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Propyn-1-amine, N,N-diethyl-, radical ion(1+)125678-52-6 (Dicyclopropylmethyl)amine13375-29-6 Diallylmethylamine2424-01-3 Diethylpropargylamine4079-68-9 Heptanenitrile629-08-3 6,6-Dimethyl-3-azabicyclo[3.1.0]hexane boceprevir key intermediate943516-54-9

Elsewhere

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