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

C13H24ClN — CID 130987557

IUPAC5-chloro-2-(2-methylbutyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole
SMILESCCC(C)CN1CC2CCC(Cl)CC2C1
InChIInChI=1S/C13H24ClN/c1-3-10(2)7-15-8-11-4-5-13(14)6-12(11)9-15/h10-13H,3-9H2,1-2H3
InChIKeyXZHJLMUPQLFTDE-UHFFFAOYSA-N
MW229.79 g/mol
LogP3.37
Rot. Bonds3

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

5-chloro-2-(2-methylbutyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole (PubChem CID 130987557) has the molecular formula C13H24ClN and a molecular weight of 229.79 g/mol. Its IUPAC name is 5-chloro-2-(2-methylbutyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole.

Molecular Properties

Compound Name5-chloro-2-(2-methylbutyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole
PubChem CID130987557
Molecular FormulaC13H24ClN
Molecular Weight229.79 g/mol
Exact Mass229.16
IUPAC Name5-chloro-2-(2-methylbutyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole
SMILESCCC(C)CN1CC2CCC(Cl)CC2C1
InChIInChI=1S/C13H24ClN/c1-3-10(2)7-15-8-11-4-5-13(14)6-12(11)9-15/h10-13H,3-9H2,1-2H3
InChIKeyXZHJLMUPQLFTDE-UHFFFAOYSA-N
XLogP3.37
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.79
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

5-chloro-2-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 130804481
1-[(3aR,6aS)-2-(2-methylbutyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]ethenamine
CID 142563608
3-chloro-4-methyl-1-(2-methylbutyl)piperidine
CID 102959883
(4aS,7aS)-6-(2-methylbutyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102670935
5-(2-methylbutyl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine
CID 130578117
3-cyclopropyl-1-(2-methylpropyl)azetidine
CID 126994705
3-cyclopropyl-1-(2-methylbutyl)-1,4-diazepane
CID 64871916
1-(2-methylbutyl)-4-(3-methylpentyl)piperidine
CID 166678927
1-(2-methylbutyl)piperidine-4-carboxylic acid
CID 62104958
4-(1-bromoethyl)-1-(2-methylbutyl)piperidine
CID 106838267
(2R)-1-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)butan-2-amine
CID 130623539
(2R)-5-chloro-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;propane
CID 172615198

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(2-methylbutyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole?
The IUPAC name of 5-chloro-2-(2-methylbutyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole (CID 130987557) is 5-chloro-2-(2-methylbutyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole.
What is the SMILES notation for 5-chloro-2-(2-methylbutyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole?
The canonical SMILES for 5-chloro-2-(2-methylbutyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole is CCC(C)CN1CC2CCC(Cl)CC2C1.
What is the InChIKey of 5-chloro-2-(2-methylbutyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole?
The InChIKey is XZHJLMUPQLFTDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24ClN/c1-3-10(2)7-15-8-11-4-5-13(14)6-12(11)9-15/h10-13H,3-9H2,1-2H3.
What are the key properties of 5-chloro-2-(2-methylbutyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole?
5-chloro-2-(2-methylbutyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole has a molecular weight of 229.79 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(2-methylbutyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole is sourced from PubChem (CID 130987557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).