2-(3-methylbutyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole

C13H25N — CID 14761806

IUPAC2-(3-methylbutyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole
SMILESCC(C)CCN1CC2CCCCC2C1
InChIInChI=1S/C13H25N/c1-11(2)7-8-14-9-12-5-3-4-6-13(12)10-14/h11-13H,3-10H2,1-2H3
InChIKeyQHKBOBKNVDKZQZ-UHFFFAOYSA-N
MW195.35 g/mol
LogP3.15
Rot. Bonds3

About 2-(3-methylbutyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole

2-(3-methylbutyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole (PubChem CID 14761806) has the molecular formula C13H25N and a molecular weight of 195.35 g/mol. Its IUPAC name is 2-(3-methylbutyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole.

Molecular Properties

Compound Name2-(3-methylbutyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole
PubChem CID14761806
Molecular FormulaC13H25N
Molecular Weight195.35 g/mol
Exact Mass195.20
IUPAC Name2-(3-methylbutyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole
SMILESCC(C)CCN1CC2CCCCC2C1
InChIInChI=1S/C13H25N/c1-11(2)7-8-14-9-12-5-3-4-6-13(12)10-14/h11-13H,3-10H2,1-2H3
InChIKeyQHKBOBKNVDKZQZ-UHFFFAOYSA-N
XLogP3.15
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.35
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-methylpentane-1-thiol
CID 115562967
(4aR,8aR)-6-(3-methylbutyl)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine
CID 118759759
4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-N-propylbutan-2-amine
CID 115559484
N-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)ethyl]-4-methylpentan-1-amine
CID 63502695
4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-N-(2-methylpropyl)butan-1-amine
CID 115562253
N-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethyl]-3-methylbutan-2-amine
CID 115562332
methane;1-(3-methylbutyl)pyrrolidine
CID 143832561
3-tert-butyl-1-(3-methylbutyl)azetidine
CID 164785382
3-(3-methylbutyl)-6-propan-2-yl-3-azabicyclo[3.1.0]hexane
CID 168740489
1-(3-methylbutyl)-3-methylsulfanylazetidine
CID 59761969
3-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]propanal
CID 130633012
3-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)propane-1-thiol
CID 127003744

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole?
The IUPAC name of 2-(3-methylbutyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole (CID 14761806) is 2-(3-methylbutyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole.
What is the SMILES notation for 2-(3-methylbutyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole?
The canonical SMILES for 2-(3-methylbutyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole is CC(C)CCN1CC2CCCCC2C1.
What is the InChIKey of 2-(3-methylbutyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole?
The InChIKey is QHKBOBKNVDKZQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N/c1-11(2)7-8-14-9-12-5-3-4-6-13(12)10-14/h11-13H,3-10H2,1-2H3.
What are the key properties of 2-(3-methylbutyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole?
2-(3-methylbutyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole has a molecular weight of 195.35 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole is sourced from PubChem (CID 14761806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).