2-tert-butylaniline;tert-butylbenzene;1-tert-butyl-2-chlorobenzene;2-tert-butyl-3-chloropyridine;1-tert-butyl-2-fluorobenzene;4-tert-butyl-3-fluoro-1-methylpyridin-1-ium;(5-tert-butylfuran-2-yl)methanol;4-tert-butyl-2-methylpyrimidine;2-tert-butylpyridine;3-tert-butylpyridine;5-tert-butyl-1,3-thiazole
C102H147Cl2F2N8O2S+ — CID 157218505
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-tert-butylaniline;tert-butylbenzene;1-tert-butyl-2-chlorobenzene;2-tert-butyl-3-chloropyridine;1-tert-butyl-2-fluorobenzene;4-tert-butyl-3-fluoro-1-methylpyridin-1-ium;(5-tert-butylfuran-2-yl)methanol;4-tert-butyl-2-methylpyrimidine;2-tert-butylpyridine;3-tert-butylpyridine;5-tert-butyl-1,3-thiazole
SMILESCC(C)(C)c1ccc(CO)o1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1Cl.CC(C)(C)c1ccccc1F.CC(C)(C)c1ccccc1N.CC(C)(C)c1ccccn1.CC(C)(C)c1cccnc1.CC(C)(C)c1cncs1.CC(C)(C)c1ncccc1Cl.C[n+]1ccc(C(C)(C)C)c(F)c1.Cc1nccc(C(C)(C)C)n1
InChIInChI=1S/C10H13Cl.C10H15FN.C10H13F.C10H15N.C10H14.C9H12ClN.C9H14N2.2C9H13N.C9H14O2.C7H11NS/c1-10(2,3)8-6-4-5-7-9(8)11;1-10(2,3)8-5-6-12(4)7-9(8)11;2*1-10(2,3)8-6-4-5-7-9(8)11;1-10(2,3)9-7-5-4-6-8-9;1-9(2,3)8-7(10)5-4-6-11-8;1-7-10-6-5-8(11-7)9(2,3)4;1-9(2,3)8-5-4-6-10-7-8;1-9(2,3)8-6-4-5-7-10-8;1-9(2,3)8-5-4-7(6-10)11-8;1-7(2,3)6-4-8-5-9-6/h4-7H,1-3H3;5-7H,1-4H3;4-7H,1-3H3;4-7H,11H2,1-3H3;4-8H,1-3H3;4-6H,1-3H3;5-6H,1-4H3;2*4-7H,1-3H3;4-5,10H,6H2,1-3H3;4-5H,1-3H3/q;+1;;;;;;;;;
InChIKeyASRVXGMKRKYACS-UHFFFAOYSA-N
MW1658.32 g/mol
LogP28.64
Rot. Bonds1
About 2-tert-butylaniline;tert-butylbenzene;1-tert-butyl-2-chlorobenzene;2-tert-butyl-3-chloropyridine;1-tert-butyl-2-fluorobenzene;4-tert-butyl-3-fluoro-1-methylpyridin-1-ium;(5-tert-butylfuran-2-yl)methanol;4-tert-butyl-2-methylpyrimidine;2-tert-butylpyridine;3-tert-butylpyridine;5-tert-butyl-1,3-thiazole
2-tert-butylaniline;tert-butylbenzene;1-tert-butyl-2-chlorobenzene;2-tert-butyl-3-chloropyridine;1-tert-butyl-2-fluorobenzene;4-tert-butyl-3-fluoro-1-methylpyridin-1-ium;(5-tert-butylfuran-2-yl)methanol;4-tert-butyl-2-methylpyrimidine;2-tert-butylpyridine;3-tert-butylpyridine;5-tert-butyl-1,3-thiazole (PubChem CID 157218505) has the molecular formula C102H147Cl2F2N8O2S+ and a molecular weight of 1658.32 g/mol. Its IUPAC name is 2-tert-butylaniline;tert-butylbenzene;1-tert-butyl-2-chlorobenzene;2-tert-butyl-3-chloropyridine;1-tert-butyl-2-fluorobenzene;4-tert-butyl-3-fluoro-1-methylpyridin-1-ium;(5-tert-butylfuran-2-yl)methanol;4-tert-butyl-2-methylpyrimidine;2-tert-butylpyridine;3-tert-butylpyridine;5-tert-butyl-1,3-thiazole.
Molecular Properties
| Compound Name | 2-tert-butylaniline;tert-butylbenzene;1-tert-butyl-2-chlorobenzene;2-tert-butyl-3-chloropyridine;1-tert-butyl-2-fluorobenzene;4-tert-butyl-3-fluoro-1-methylpyridin-1-ium;(5-tert-butylfuran-2-yl)methanol;4-tert-butyl-2-methylpyrimidine;2-tert-butylpyridine;3-tert-butylpyridine;5-tert-butyl-1,3-thiazole |
|---|---|
| PubChem CID | 157218505 |
| Molecular Formula | C102H147Cl2F2N8O2S+ |
| Molecular Weight | 1658.32 g/mol |
| Exact Mass | 1656.07 |
| IUPAC Name | 2-tert-butylaniline;tert-butylbenzene;1-tert-butyl-2-chlorobenzene;2-tert-butyl-3-chloropyridine;1-tert-butyl-2-fluorobenzene;4-tert-butyl-3-fluoro-1-methylpyridin-1-ium;(5-tert-butylfuran-2-yl)methanol;4-tert-butyl-2-methylpyrimidine;2-tert-butylpyridine;3-tert-butylpyridine;5-tert-butyl-1,3-thiazole |
| SMILES | CC(C)(C)c1ccc(CO)o1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1Cl.CC(C)(C)c1ccccc1F.CC(C)(C)c1ccccc1N.CC(C)(C)c1ccccn1.CC(C)(C)c1cccnc1.CC(C)(C)c1cncs1.CC(C)(C)c1ncccc1Cl.C[n+]1ccc(C(C)(C)C)c(F)c1.Cc1nccc(C(C)(C)C)n1 |
| InChI | InChI=1S/C10H13Cl.C10H15FN.C10H13F.C10H15N.C10H14.C9H12ClN.C9H14N2.2C9H13N.C9H14O2.C7H11NS/c1-10(2,3)8-6-4-5-7-9(8)11;1-10(2,3)8-5-6-12(4)7-9(8)11;2*1-10(2,3)8-6-4-5-7-9(8)11;1-10(2,3)9-7-5-4-6-8-9;1-9(2,3)8-7(10)5-4-6-11-8;1-7-10-6-5-8(11-7)9(2,3)4;1-9(2,3)8-5-4-6-10-7-8;1-9(2,3)8-6-4-5-7-10-8;1-9(2,3)8-5-4-7(6-10)11-8;1-7(2,3)6-4-8-5-9-6/h4-7H,1-3H3;5-7H,1-4H3;4-7H,1-3H3;4-7H,11H2,1-3H3;4-8H,1-3H3;4-6H,1-3H3;5-6H,1-4H3;2*4-7H,1-3H3;4-5,10H,6H2,1-3H3;4-5H,1-3H3/q;+1;;;;;;;;; |
| InChIKey | ASRVXGMKRKYACS-UHFFFAOYSA-N |
| XLogP | 28.64 |
| TPSA | 140.61 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 10 |
| Rotatable Bonds | 1 |
| Heavy Atoms | 117 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1658.32 |
| LogP ≤ 5 | 28.64 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 2-tert-butylaniline;tert-butylbenzene;1-tert-butyl-2-chlorobenzene;2-tert-butyl-3-chloropyridine;1-tert-butyl-2-fluorobenzene;4-tert-butyl-3-fluoro-1-methylpyridin-1-ium;(5-tert-butylfuran-2-yl)methanol;4-tert-butyl-2-methylpyrimidine;2-tert-butylpyridine;3-tert-butylpyridine;5-tert-butyl-1,3-thiazole?
The IUPAC name of 2-tert-butylaniline;tert-butylbenzene;1-tert-butyl-2-chlorobenzene;2-tert-butyl-3-chloropyridine;1-tert-butyl-2-fluorobenzene;4-tert-butyl-3-fluoro-1-methylpyridin-1-ium;(5-tert-butylfuran-2-yl)methanol;4-tert-butyl-2-methylpyrimidine;2-tert-butylpyridine;3-tert-butylpyridine;5-tert-butyl-1,3-thiazole (CID 157218505) is 2-tert-butylaniline;tert-butylbenzene;1-tert-butyl-2-chlorobenzene;2-tert-butyl-3-chloropyridine;1-tert-butyl-2-fluorobenzene;4-tert-butyl-3-fluoro-1-methylpyridin-1-ium;(5-tert-butylfuran-2-yl)methanol;4-tert-butyl-2-methylpyrimidine;2-tert-butylpyridine;3-tert-butylpyridine;5-tert-butyl-1,3-thiazole.
What is the SMILES notation for 2-tert-butylaniline;tert-butylbenzene;1-tert-butyl-2-chlorobenzene;2-tert-butyl-3-chloropyridine;1-tert-butyl-2-fluorobenzene;4-tert-butyl-3-fluoro-1-methylpyridin-1-ium;(5-tert-butylfuran-2-yl)methanol;4-tert-butyl-2-methylpyrimidine;2-tert-butylpyridine;3-tert-butylpyridine;5-tert-butyl-1,3-thiazole?
The canonical SMILES for 2-tert-butylaniline;tert-butylbenzene;1-tert-butyl-2-chlorobenzene;2-tert-butyl-3-chloropyridine;1-tert-butyl-2-fluorobenzene;4-tert-butyl-3-fluoro-1-methylpyridin-1-ium;(5-tert-butylfuran-2-yl)methanol;4-tert-butyl-2-methylpyrimidine;2-tert-butylpyridine;3-tert-butylpyridine;5-tert-butyl-1,3-thiazole is CC(C)(C)c1ccc(CO)o1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1Cl.CC(C)(C)c1ccccc1F.CC(C)(C)c1ccccc1N.CC(C)(C)c1ccccn1.CC(C)(C)c1cccnc1.CC(C)(C)c1cncs1.CC(C)(C)c1ncccc1Cl.C[n+]1ccc(C(C)(C)C)c(F)c1.Cc1nccc(C(C)(C)C)n1.
What is the InChIKey of 2-tert-butylaniline;tert-butylbenzene;1-tert-butyl-2-chlorobenzene;2-tert-butyl-3-chloropyridine;1-tert-butyl-2-fluorobenzene;4-tert-butyl-3-fluoro-1-methylpyridin-1-ium;(5-tert-butylfuran-2-yl)methanol;4-tert-butyl-2-methylpyrimidine;2-tert-butylpyridine;3-tert-butylpyridine;5-tert-butyl-1,3-thiazole?
The InChIKey is ASRVXGMKRKYACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13Cl.C10H15FN.C10H13F.C10H15N.C10H14.C9H12ClN.C9H14N2.2C9H13N.C9H14O2.C7H11NS/c1-10(2,3)8-6-4-5-7-9(8)11;1-10(2,3)8-5-6-12(4)7-9(8)11;2*1-10(2,3)8-6-4-5-7-9(8)11;1-10(2,3)9-7-5-4-6-8-9;1-9(2,3)8-7(10)5-4-6-11-8;1-7-10-6-5-8(11-7)9(2,3)4;1-9(2,3)8-5-4-6-10-7-8;1-9(2,3)8-6-4-5-7-10-8;1-9(2,3)8-5-4-7(6-10)11-8;1-7(2,3)6-4-8-5-9-6/h4-7H,1-3H3;5-7H,1-4H3;4-7H,1-3H3;4-7H,11H2,1-3H3;4-8H,1-3H3;4-6H,1-3H3;5-6H,1-4H3;2*4-7H,1-3H3;4-5,10H,6H2,1-3H3;4-5H,1-3H3/q;+1;;;;;;;;;.
What are the key properties of 2-tert-butylaniline;tert-butylbenzene;1-tert-butyl-2-chlorobenzene;2-tert-butyl-3-chloropyridine;1-tert-butyl-2-fluorobenzene;4-tert-butyl-3-fluoro-1-methylpyridin-1-ium;(5-tert-butylfuran-2-yl)methanol;4-tert-butyl-2-methylpyrimidine;2-tert-butylpyridine;3-tert-butylpyridine;5-tert-butyl-1,3-thiazole?
2-tert-butylaniline;tert-butylbenzene;1-tert-butyl-2-chlorobenzene;2-tert-butyl-3-chloropyridine;1-tert-butyl-2-fluorobenzene;4-tert-butyl-3-fluoro-1-methylpyridin-1-ium;(5-tert-butylfuran-2-yl)methanol;4-tert-butyl-2-methylpyrimidine;2-tert-butylpyridine;3-tert-butylpyridine;5-tert-butyl-1,3-thiazole has a molecular weight of 1658.32 g/mol, XLogP of 28.64, 1 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylaniline;tert-butylbenzene;1-tert-butyl-2-chlorobenzene;2-tert-butyl-3-chloropyridine;1-tert-butyl-2-fluorobenzene;4-tert-butyl-3-fluoro-1-methylpyridin-1-ium;(5-tert-butylfuran-2-yl)methanol;4-tert-butyl-2-methylpyrimidine;2-tert-butylpyridine;3-tert-butylpyridine;5-tert-butyl-1,3-thiazole is sourced from PubChem (CID 157218505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 157218505 — identifiers, structure, computed properties (public domain)
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