Octahydroisoindole

C₈H₁₅NCAS 21850-12-4125.22 g/mol

Open in Covalent MOL file

Secondary amine

Properties

Molecular formula: C₈H₁₅N
Molar mass: 125.22 g/mol
Exact mass: 125.1204 Da
logP: 1.40Crippen estimate
Polar surface area: 12.0 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 0

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from the 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

21850-12-4

SMILES

C1CCC2CNCC2C1

InChIKey

ODSNARDHJFFSRH-UHFFFAOYSA-N

InChI

InChI=1S/C8H15N/c1-2-4-8-6-9-5-7(8)3-1/h7-9H,1-6H2

Weigh it out

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

Names and synonyms

1 names

cis-Octahydro-isoindole

Work with Octahydroisoindole

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Rel-(3aR,7aS)-Octahydro-1H-isoindole1470-99-1Defined stereoisomer

Similar compounds

Octahydrocyclopenta[c]pyrrole hydrochloride112626-50-371 % similar Decahydroisoquinoline6329-61-967 % similar (4aS,7aS)-Octahydro-1H-pyrrolo[3,4-b]pyridine151213-40-050 % similar (4aR,7aR)-Octahydro-1H-pyrrolo[3,4-b]pyridine151213-42-250 % similar cis-Decalin493-01-650 % similar trans-Decalin493-02-750 % similar Decalin91-17-850 % similar Bicyclohexyl92-51-347 % similar

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

Same formula

Octanenitrile124-12-9 Piperidine, 2-(2-propenyl)-, (S)- (9ci)133294-33-4 1-Cyclohexene-1-ethanamine3399-73-3

Elsewhere

PubChem CAS Common Chemistry NIST WebBook