2-benzyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole

C15H19NO — CID 72622975

IUPAC2-benzyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole
SMILESc1ccc(CN2CC3C4CCC(O4)C3C2)cc1
InChIInChI=1S/C15H19NO/c1-2-4-11(5-3-1)8-16-9-12-13(10-16)15-7-6-14(12)17-15/h1-5,12-15H,6-10H2
InChIKeyIMEMNKMJTAVQHI-UHFFFAOYSA-N
MW229.32 g/mol
LogP2.30
Rot. Bonds2

About 2-benzyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole

2-benzyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole (PubChem CID 72622975) has the molecular formula C15H19NO and a molecular weight of 229.32 g/mol. Its IUPAC name is 2-benzyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole.

Molecular Properties

Compound Name2-benzyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole
PubChem CID72622975
Molecular FormulaC15H19NO
Molecular Weight229.32 g/mol
Exact Mass229.15
IUPAC Name2-benzyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole
SMILESc1ccc(CN2CC3C4CCC(O4)C3C2)cc1
InChIInChI=1S/C15H19NO/c1-2-4-11(5-3-1)8-16-9-12-13(10-16)15-7-6-14(12)17-15/h1-5,12-15H,6-10H2
InChIKeyIMEMNKMJTAVQHI-UHFFFAOYSA-N
XLogP2.30
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 88764245
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CID 70581599
(4S)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine
CID 71742370
(3aR,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine
CID 59011511
[(1R,5R)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]methanamine
CID 98160357
(3aS,9aS)-2-benzyl-1,3,3a,9a-tetrahydro-[1,4]benzodioxino[2,3-c]pyrrole
CID 13307148
4-benzyl-4-azatricyclo[5.2.1.02,6]dec-8-ene
CID 15223361
(3aR,4S,7aR)-2-benzyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine
CID 98166877
(3aR,4R,7aS)-2-benzyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine
CID 82390798
(4aS,8aS)-3,7-dibenzyl-2,4,4a,6,8,8a-hexahydro-[1,3]oxazino[6,5-e][1,3]oxazine
CID 10853443
[(1S,5R)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]methanol;hydrochloride
CID 89440832
[(2S,6S)-4-benzyl-6-cyclopropylmorpholin-2-yl]methanol
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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole?
The IUPAC name of 2-benzyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole (CID 72622975) is 2-benzyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole.
What is the SMILES notation for 2-benzyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole?
The canonical SMILES for 2-benzyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole is c1ccc(CN2CC3C4CCC(O4)C3C2)cc1.
What is the InChIKey of 2-benzyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole?
The InChIKey is IMEMNKMJTAVQHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO/c1-2-4-11(5-3-1)8-16-9-12-13(10-16)15-7-6-14(12)17-15/h1-5,12-15H,6-10H2.
What are the key properties of 2-benzyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole?
2-benzyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole has a molecular weight of 229.32 g/mol, XLogP of 2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole is sourced from PubChem (CID 72622975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).