chempirical

Rel-(3aR,7aS)-Octahydro-1H-isoindole

C8H15NCAS 1470-99-1125.22 g/mol

Open in Covalent MOL file
NH
Secondary amine

Properties

Molecular formula
C8H15N
Molar mass
125.22 g/mol
Exact mass
125.1204 Da
Boiling point
96 °C (at 30 Torr)
logP
1.40Crippen estimate
Polar surface area
12.0 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
0
Stereocentres
R, Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
1470-99-1
SMILES
C1CC[C@H]2CNC[C@H]2C1
InChIKey
ODSNARDHJFFSRH-OCAPTIKFNA-N
InChI
InChI=1/C8H15N/c1-2-4-8-6-9-5-7(8)3-1/h7-9H,1-6H2/t7-,8+

Weigh it out

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

Names and synonyms

7 names
  • 1H-Isoindole, octahydro-, (3aR,7aS)-rel-
  • Isoindoline, hexahydro-, cis-
  • 1H-Isoindole, octahydro-, cis-
  • cis-Octahydroisoindole
  • cis-Hexahydroisoindoline
  • cis-Octahydro-2H-isoindole
  • cis-Octahydro-1H-isoindole

Work with Rel-(3aR,7aS)-Octahydro-1H-isoindole

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.

Octahydroisoindole21850-12-4Stereo not defined

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

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