ethane;2-propan-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole

C13H27N — CID 159480431

IUPACethane;2-propan-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole
SMILESCC.CC(C)N1CC2CCCCC2C1
InChIInChI=1S/C11H21N.C2H6/c1-9(2)12-7-10-5-3-4-6-11(10)8-12;1-2/h9-11H,3-8H2,1-2H3;1-2H3
InChIKeyLWXWACCPWAXTJY-UHFFFAOYSA-N
MW197.37 g/mol
LogP3.54
Rot. Bonds1

About ethane;2-propan-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole

ethane;2-propan-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole (PubChem CID 159480431) has the molecular formula C13H27N and a molecular weight of 197.37 g/mol. Its IUPAC name is ethane;2-propan-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole.

Molecular Properties

Compound Nameethane;2-propan-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole
PubChem CID159480431
Molecular FormulaC13H27N
Molecular Weight197.37 g/mol
Exact Mass197.21
IUPAC Nameethane;2-propan-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole
SMILESCC.CC(C)N1CC2CCCCC2C1
InChIInChI=1S/C11H21N.C2H6/c1-9(2)12-7-10-5-3-4-6-11(10)8-12;1-2/h9-11H,3-8H2,1-2H3;1-2H3
InChIKeyLWXWACCPWAXTJY-UHFFFAOYSA-N
XLogP3.54
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.37
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(1R,5R)-3-propan-2-yl-3-azabicyclo[3.3.1]nonan-9-ol
CID 98053872
2-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]propanoic acid
CID 131057852
1-propan-2-yl-3-(1-propan-2-ylpiperidin-4-yl)piperidine
CID 171743044
N-[(1R)-1-cyclopentylethyl]-3-propan-2-yl-3-azabicyclo[3.3.1]nonan-9-amine
CID 81394236
(1S,5S)-3-propan-2-yl-3-azabicyclo[3.2.1]octan-8-ol
CID 98053860
2,6-di(propan-2-yl)-1,3,4,4a,5,7,8,8a-octahydro-2,6-naphthyridine;2,7-di(propan-2-yl)-1,3,4,4a,5,6,8,8a-octahydro-2,7-naphthyridine
CID 164996340
(6S)-3-propan-2-yl-3-azabicyclo[4.2.0]octane
CID 137467561
(1R,5R)-3-propan-2-yl-3-azabicyclo[3.2.1]octan-8-amine
CID 98053858
2-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)propan-1-ol
CID 131167890
2-propan-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 131059460
(5R)-2-propan-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
CID 155648643
2-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)propanamide
CID 130686441

Frequently Asked Questions

What is the IUPAC name of ethane;2-propan-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole?
The IUPAC name of ethane;2-propan-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole (CID 159480431) is ethane;2-propan-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole.
What is the SMILES notation for ethane;2-propan-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole?
The canonical SMILES for ethane;2-propan-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole is CC.CC(C)N1CC2CCCCC2C1.
What is the InChIKey of ethane;2-propan-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole?
The InChIKey is LWXWACCPWAXTJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N.C2H6/c1-9(2)12-7-10-5-3-4-6-11(10)8-12;1-2/h9-11H,3-8H2,1-2H3;1-2H3.
What are the key properties of ethane;2-propan-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole?
ethane;2-propan-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole has a molecular weight of 197.37 g/mol, XLogP of 3.54, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-propan-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole is sourced from PubChem (CID 159480431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).