1-tert-butyl-3,4-di(propan-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline

C19H37N — CID 58449982

IUPAC1-tert-butyl-3,4-di(propan-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
SMILESCC(C)C1CN(C(C)(C)C)C2CCCCC2C1C(C)C
InChIInChI=1S/C19H37N/c1-13(2)16-12-20(19(5,6)7)17-11-9-8-10-15(17)18(16)14(3)4/h13-18H,8-12H2,1-7H3
InChIKeyZQSKIPIJBNHJNY-UHFFFAOYSA-N
MW279.51 g/mol
LogP5.20
Rot. Bonds2

About 1-tert-butyl-3,4-di(propan-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline

1-tert-butyl-3,4-di(propan-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (PubChem CID 58449982) has the molecular formula C19H37N and a molecular weight of 279.51 g/mol. Its IUPAC name is 1-tert-butyl-3,4-di(propan-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline.

Molecular Properties

Compound Name1-tert-butyl-3,4-di(propan-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
PubChem CID58449982
Molecular FormulaC19H37N
Molecular Weight279.51 g/mol
Exact Mass279.29
IUPAC Name1-tert-butyl-3,4-di(propan-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
SMILESCC(C)C1CN(C(C)(C)C)C2CCCCC2C1C(C)C
InChIInChI=1S/C19H37N/c1-13(2)16-12-20(19(5,6)7)17-11-9-8-10-15(17)18(16)14(3)4/h13-18H,8-12H2,1-7H3
InChIKeyZQSKIPIJBNHJNY-UHFFFAOYSA-N
XLogP5.20
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500279.51
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-tert-butyl-3,4-di(propan-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline with MolForge

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Related Compounds

6-tert-butyl-8,9-di(propan-2-yl)-6-azabicyclo[3.2.2]nonane
CID 58450094
11-methyl-12-propan-2-ylbicyclo[8.2.0]dodecane
CID 91043765
1-tert-butyl-2-cyclohexylpyrrolidine
CID 155770261
1-tert-butyl-2-propan-2-ylcyclohexane
CID 59820112
1-tert-butyl-5-propan-2-yl-2,3,4,4a,6,7,8,8a-octahydro-1,5-naphthyridine
CID 164706311
(4R)-1,4-di(propan-2-yl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine
CID 174246096
2-cyclohexyl-1,3,4-tri(propan-2-yl)cyclohexane
CID 101318410
11-propan-2-yl-11-azatricyclo[10.8.0.02,10]icosane
CID 138727381
1-cyclohexyl-2,3,5-tri(propan-2-yl)cyclohexane
CID 101318409
3-tert-butyl-2-propan-2-yl-3-azabicyclo[3.1.0]hexane
CID 58403915
9-(4-propan-2-ylcyclohexyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole
CID 164705941
2,3,9-tri(propan-2-yl)-9-azabicyclo[3.3.1]nonane
CID 58449983

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3,4-di(propan-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The IUPAC name of 1-tert-butyl-3,4-di(propan-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (CID 58449982) is 1-tert-butyl-3,4-di(propan-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline.
What is the SMILES notation for 1-tert-butyl-3,4-di(propan-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The canonical SMILES for 1-tert-butyl-3,4-di(propan-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline is CC(C)C1CN(C(C)(C)C)C2CCCCC2C1C(C)C.
What is the InChIKey of 1-tert-butyl-3,4-di(propan-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The InChIKey is ZQSKIPIJBNHJNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37N/c1-13(2)16-12-20(19(5,6)7)17-11-9-8-10-15(17)18(16)14(3)4/h13-18H,8-12H2,1-7H3.
What are the key properties of 1-tert-butyl-3,4-di(propan-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
1-tert-butyl-3,4-di(propan-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline has a molecular weight of 279.51 g/mol, XLogP of 5.20, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3,4-di(propan-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline is sourced from PubChem (CID 58449982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).