2-tert-butyl-2-azabicyclo[2.2.2]octane;6-tert-butyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene;2-tert-butyl-4H-1,3-benzodioxine;2-tert-butyl-2,3-dihydro-1H-indene;2-tert-butyl-3,4-dihydro-1H-isoquinoline;1-tert-butylnaphthalene;2-tert-butyloxolane;5-tert-butyl-1H-pyrazole;2-tert-butylpyrrolidine;2-tert-butyl-1,3-thiazole;5-propan-2-yl-1H-indene;4-propan-2-yl-1H-indole
C132H196N8O3S — CID 157071105
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-tert-butyl-2-azabicyclo[2.2.2]octane;6-tert-butyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene;2-tert-butyl-4H-1,3-benzodioxine;2-tert-butyl-2,3-dihydro-1H-indene;2-tert-butyl-3,4-dihydro-1H-isoquinoline;1-tert-butylnaphthalene;2-tert-butyloxolane;5-tert-butyl-1H-pyrazole;2-tert-butylpyrrolidine;2-tert-butyl-1,3-thiazole;5-propan-2-yl-1H-indene;4-propan-2-yl-1H-indole
SMILESCC(C)(C)C1CCCN1.CC(C)(C)C1CCCO1.CC(C)(C)C1Cc2ccccc2C1.CC(C)(C)C1OCc2ccccc2O1.CC(C)(C)N1CC2CCC1CC2.CC(C)(C)N1CCc2ccccc2C1.CC(C)(C)c1ccc2c3c1CCCN3CCC2.CC(C)(C)c1cccc2ccccc12.CC(C)(C)c1ccn[nH]1.CC(C)(C)c1nccs1.CC(C)c1ccc2c(c1)C=CC2.CC(C)c1cccc2[nH]ccc12
InChIInChI=1S/C16H23N.C14H16.C13H19N.C13H18.C12H16O2.C12H14.C11H21N.C11H13N.C8H17N.C8H16O.C7H12N2.C7H11NS/c1-16(2,3)14-9-8-12-6-4-10-17-11-5-7-13(14)15(12)17;1-14(2,3)13-10-6-8-11-7-4-5-9-12(11)13;1-13(2,3)14-9-8-11-6-4-5-7-12(11)10-14;1-13(2,3)12-8-10-6-4-5-7-11(10)9-12;1-12(2,3)11-13-8-9-6-4-5-7-10(9)14-11;1-9(2)11-7-6-10-4-3-5-12(10)8-11;1-11(2,3)12-8-9-4-6-10(12)7-5-9;1-8(2)9-4-3-5-11-10(9)6-7-12-11;2*1-8(2,3)7-5-4-6-9-7;1-7(2,3)6-4-5-8-9-6;1-7(2,3)6-8-4-5-9-6/h8-9H,4-7,10-11H2,1-3H3;4-10H,1-3H3;4-7H,8-10H2,1-3H3;4-7,12H,8-9H2,1-3H3;4-7,11H,8H2,1-3H3;3,5-9H,4H2,1-2H3;9-10H,4-8H2,1-3H3;3-8,12H,1-2H3;7,9H,4-6H2,1-3H3;7H,4-6H2,1-3H3;4-5H,1-3H3,(H,8,9);4-5H,1-3H3
InChIKeyACLBTIHTVBQUQN-UHFFFAOYSA-N
MW1975.14 g/mol
LogP34.55
Rot. Bonds2
About 2-tert-butyl-2-azabicyclo[2.2.2]octane;6-tert-butyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene;2-tert-butyl-4H-1,3-benzodioxine;2-tert-butyl-2,3-dihydro-1H-indene;2-tert-butyl-3,4-dihydro-1H-isoquinoline;1-tert-butylnaphthalene;2-tert-butyloxolane;5-tert-butyl-1H-pyrazole;2-tert-butylpyrrolidine;2-tert-butyl-1,3-thiazole;5-propan-2-yl-1H-indene;4-propan-2-yl-1H-indole
2-tert-butyl-2-azabicyclo[2.2.2]octane;6-tert-butyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene;2-tert-butyl-4H-1,3-benzodioxine;2-tert-butyl-2,3-dihydro-1H-indene;2-tert-butyl-3,4-dihydro-1H-isoquinoline;1-tert-butylnaphthalene;2-tert-butyloxolane;5-tert-butyl-1H-pyrazole;2-tert-butylpyrrolidine;2-tert-butyl-1,3-thiazole;5-propan-2-yl-1H-indene;4-propan-2-yl-1H-indole (PubChem CID 157071105) has the molecular formula C132H196N8O3S and a molecular weight of 1975.14 g/mol. Its IUPAC name is 2-tert-butyl-2-azabicyclo[2.2.2]octane;6-tert-butyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene;2-tert-butyl-4H-1,3-benzodioxine;2-tert-butyl-2,3-dihydro-1H-indene;2-tert-butyl-3,4-dihydro-1H-isoquinoline;1-tert-butylnaphthalene;2-tert-butyloxolane;5-tert-butyl-1H-pyrazole;2-tert-butylpyrrolidine;2-tert-butyl-1,3-thiazole;5-propan-2-yl-1H-indene;4-propan-2-yl-1H-indole.
Molecular Properties
| Compound Name | 2-tert-butyl-2-azabicyclo[2.2.2]octane;6-tert-butyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene;2-tert-butyl-4H-1,3-benzodioxine;2-tert-butyl-2,3-dihydro-1H-indene;2-tert-butyl-3,4-dihydro-1H-isoquinoline;1-tert-butylnaphthalene;2-tert-butyloxolane;5-tert-butyl-1H-pyrazole;2-tert-butylpyrrolidine;2-tert-butyl-1,3-thiazole;5-propan-2-yl-1H-indene;4-propan-2-yl-1H-indole |
|---|---|
| PubChem CID | 157071105 |
| Molecular Formula | C132H196N8O3S |
| Molecular Weight | 1975.14 g/mol |
| Exact Mass | 1973.52 |
| IUPAC Name | 2-tert-butyl-2-azabicyclo[2.2.2]octane;6-tert-butyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene;2-tert-butyl-4H-1,3-benzodioxine;2-tert-butyl-2,3-dihydro-1H-indene;2-tert-butyl-3,4-dihydro-1H-isoquinoline;1-tert-butylnaphthalene;2-tert-butyloxolane;5-tert-butyl-1H-pyrazole;2-tert-butylpyrrolidine;2-tert-butyl-1,3-thiazole;5-propan-2-yl-1H-indene;4-propan-2-yl-1H-indole |
| SMILES | CC(C)(C)C1CCCN1.CC(C)(C)C1CCCO1.CC(C)(C)C1Cc2ccccc2C1.CC(C)(C)C1OCc2ccccc2O1.CC(C)(C)N1CC2CCC1CC2.CC(C)(C)N1CCc2ccccc2C1.CC(C)(C)c1ccc2c3c1CCCN3CCC2.CC(C)(C)c1cccc2ccccc12.CC(C)(C)c1ccn[nH]1.CC(C)(C)c1nccs1.CC(C)c1ccc2c(c1)C=CC2.CC(C)c1cccc2[nH]ccc12 |
| InChI | InChI=1S/C16H23N.C14H16.C13H19N.C13H18.C12H16O2.C12H14.C11H21N.C11H13N.C8H17N.C8H16O.C7H12N2.C7H11NS/c1-16(2,3)14-9-8-12-6-4-10-17-11-5-7-13(14)15(12)17;1-14(2,3)13-10-6-8-11-7-4-5-9-12(11)13;1-13(2,3)14-9-8-11-6-4-5-7-12(11)10-14;1-13(2,3)12-8-10-6-4-5-7-11(10)9-12;1-12(2,3)11-13-8-9-6-4-5-7-10(9)14-11;1-9(2)11-7-6-10-4-3-5-12(10)8-11;1-11(2,3)12-8-9-4-6-10(12)7-5-9;1-8(2)9-4-3-5-11-10(9)6-7-12-11;2*1-8(2,3)7-5-4-6-9-7;1-7(2,3)6-4-5-8-9-6;1-7(2,3)6-8-4-5-9-6/h8-9H,4-7,10-11H2,1-3H3;4-10H,1-3H3;4-7H,8-10H2,1-3H3;4-7,12H,8-9H2,1-3H3;4-7,11H,8H2,1-3H3;3,5-9H,4H2,1-2H3;9-10H,4-8H2,1-3H3;3-8,12H,1-2H3;7,9H,4-6H2,1-3H3;7H,4-6H2,1-3H3;4-5H,1-3H3,(H,8,9);4-5H,1-3H3 |
| InChIKey | ACLBTIHTVBQUQN-UHFFFAOYSA-N |
| XLogP | 34.55 |
| TPSA | 106.80 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 10 |
| Rotatable Bonds | 2 |
| Heavy Atoms | 144 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1975.14 |
| LogP ≤ 5 | 34.55 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 10 |
Frequently Asked Questions
What is the IUPAC name of 2-tert-butyl-2-azabicyclo[2.2.2]octane;6-tert-butyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene;2-tert-butyl-4H-1,3-benzodioxine;2-tert-butyl-2,3-dihydro-1H-indene;2-tert-butyl-3,4-dihydro-1H-isoquinoline;1-tert-butylnaphthalene;2-tert-butyloxolane;5-tert-butyl-1H-pyrazole;2-tert-butylpyrrolidine;2-tert-butyl-1,3-thiazole;5-propan-2-yl-1H-indene;4-propan-2-yl-1H-indole?
The IUPAC name of 2-tert-butyl-2-azabicyclo[2.2.2]octane;6-tert-butyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene;2-tert-butyl-4H-1,3-benzodioxine;2-tert-butyl-2,3-dihydro-1H-indene;2-tert-butyl-3,4-dihydro-1H-isoquinoline;1-tert-butylnaphthalene;2-tert-butyloxolane;5-tert-butyl-1H-pyrazole;2-tert-butylpyrrolidine;2-tert-butyl-1,3-thiazole;5-propan-2-yl-1H-indene;4-propan-2-yl-1H-indole (CID 157071105) is 2-tert-butyl-2-azabicyclo[2.2.2]octane;6-tert-butyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene;2-tert-butyl-4H-1,3-benzodioxine;2-tert-butyl-2,3-dihydro-1H-indene;2-tert-butyl-3,4-dihydro-1H-isoquinoline;1-tert-butylnaphthalene;2-tert-butyloxolane;5-tert-butyl-1H-pyrazole;2-tert-butylpyrrolidine;2-tert-butyl-1,3-thiazole;5-propan-2-yl-1H-indene;4-propan-2-yl-1H-indole.
What is the SMILES notation for 2-tert-butyl-2-azabicyclo[2.2.2]octane;6-tert-butyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene;2-tert-butyl-4H-1,3-benzodioxine;2-tert-butyl-2,3-dihydro-1H-indene;2-tert-butyl-3,4-dihydro-1H-isoquinoline;1-tert-butylnaphthalene;2-tert-butyloxolane;5-tert-butyl-1H-pyrazole;2-tert-butylpyrrolidine;2-tert-butyl-1,3-thiazole;5-propan-2-yl-1H-indene;4-propan-2-yl-1H-indole?
The canonical SMILES for 2-tert-butyl-2-azabicyclo[2.2.2]octane;6-tert-butyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene;2-tert-butyl-4H-1,3-benzodioxine;2-tert-butyl-2,3-dihydro-1H-indene;2-tert-butyl-3,4-dihydro-1H-isoquinoline;1-tert-butylnaphthalene;2-tert-butyloxolane;5-tert-butyl-1H-pyrazole;2-tert-butylpyrrolidine;2-tert-butyl-1,3-thiazole;5-propan-2-yl-1H-indene;4-propan-2-yl-1H-indole is CC(C)(C)C1CCCN1.CC(C)(C)C1CCCO1.CC(C)(C)C1Cc2ccccc2C1.CC(C)(C)C1OCc2ccccc2O1.CC(C)(C)N1CC2CCC1CC2.CC(C)(C)N1CCc2ccccc2C1.CC(C)(C)c1ccc2c3c1CCCN3CCC2.CC(C)(C)c1cccc2ccccc12.CC(C)(C)c1ccn[nH]1.CC(C)(C)c1nccs1.CC(C)c1ccc2c(c1)C=CC2.CC(C)c1cccc2[nH]ccc12.
What is the InChIKey of 2-tert-butyl-2-azabicyclo[2.2.2]octane;6-tert-butyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene;2-tert-butyl-4H-1,3-benzodioxine;2-tert-butyl-2,3-dihydro-1H-indene;2-tert-butyl-3,4-dihydro-1H-isoquinoline;1-tert-butylnaphthalene;2-tert-butyloxolane;5-tert-butyl-1H-pyrazole;2-tert-butylpyrrolidine;2-tert-butyl-1,3-thiazole;5-propan-2-yl-1H-indene;4-propan-2-yl-1H-indole?
The InChIKey is ACLBTIHTVBQUQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N.C14H16.C13H19N.C13H18.C12H16O2.C12H14.C11H21N.C11H13N.C8H17N.C8H16O.C7H12N2.C7H11NS/c1-16(2,3)14-9-8-12-6-4-10-17-11-5-7-13(14)15(12)17;1-14(2,3)13-10-6-8-11-7-4-5-9-12(11)13;1-13(2,3)14-9-8-11-6-4-5-7-12(11)10-14;1-13(2,3)12-8-10-6-4-5-7-11(10)9-12;1-12(2,3)11-13-8-9-6-4-5-7-10(9)14-11;1-9(2)11-7-6-10-4-3-5-12(10)8-11;1-11(2,3)12-8-9-4-6-10(12)7-5-9;1-8(2)9-4-3-5-11-10(9)6-7-12-11;2*1-8(2,3)7-5-4-6-9-7;1-7(2,3)6-4-5-8-9-6;1-7(2,3)6-8-4-5-9-6/h8-9H,4-7,10-11H2,1-3H3;4-10H,1-3H3;4-7H,8-10H2,1-3H3;4-7,12H,8-9H2,1-3H3;4-7,11H,8H2,1-3H3;3,5-9H,4H2,1-2H3;9-10H,4-8H2,1-3H3;3-8,12H,1-2H3;7,9H,4-6H2,1-3H3;7H,4-6H2,1-3H3;4-5H,1-3H3,(H,8,9);4-5H,1-3H3.
What are the key properties of 2-tert-butyl-2-azabicyclo[2.2.2]octane;6-tert-butyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene;2-tert-butyl-4H-1,3-benzodioxine;2-tert-butyl-2,3-dihydro-1H-indene;2-tert-butyl-3,4-dihydro-1H-isoquinoline;1-tert-butylnaphthalene;2-tert-butyloxolane;5-tert-butyl-1H-pyrazole;2-tert-butylpyrrolidine;2-tert-butyl-1,3-thiazole;5-propan-2-yl-1H-indene;4-propan-2-yl-1H-indole?
2-tert-butyl-2-azabicyclo[2.2.2]octane;6-tert-butyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene;2-tert-butyl-4H-1,3-benzodioxine;2-tert-butyl-2,3-dihydro-1H-indene;2-tert-butyl-3,4-dihydro-1H-isoquinoline;1-tert-butylnaphthalene;2-tert-butyloxolane;5-tert-butyl-1H-pyrazole;2-tert-butylpyrrolidine;2-tert-butyl-1,3-thiazole;5-propan-2-yl-1H-indene;4-propan-2-yl-1H-indole has a molecular weight of 1975.14 g/mol, XLogP of 34.55, 2 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-2-azabicyclo[2.2.2]octane;6-tert-butyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene;2-tert-butyl-4H-1,3-benzodioxine;2-tert-butyl-2,3-dihydro-1H-indene;2-tert-butyl-3,4-dihydro-1H-isoquinoline;1-tert-butylnaphthalene;2-tert-butyloxolane;5-tert-butyl-1H-pyrazole;2-tert-butylpyrrolidine;2-tert-butyl-1,3-thiazole;5-propan-2-yl-1H-indene;4-propan-2-yl-1H-indole is sourced from PubChem (CID 157071105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.
Sources
- PubChem CID 157071105 — identifiers, structure, computed properties (public domain)
How this page is built: methodology · editorial policy & corrections.
For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.