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

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 Name2-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 CID157218505
Molecular FormulaC102H147Cl2F2N8O2S+
Molecular Weight1658.32 g/mol
Exact Mass1656.07
IUPAC Name2-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
XLogP28.64
TPSA140.61 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms117
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001658.32
LogP ≤ 528.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

1-(6-tert-butyl-3-pyridinyl)ethanol;2-tert-butyl-6-(trifluoromethyl)pyridine;5-chloro-3-methyl-2-propan-2-ylpyridine;2-chloro-5-propan-2-ylpyridine;3-chloro-2-propan-2-yl-5-(trifluoromethyl)pyridine;2,4-dimethyl-6-propan-2-ylpyridine;ethyl 6-tert-butylpyridine-3-carboxylate;2-methoxy-5-propan-2-ylpyridine;2-methyl-5-propan-2-ylfuran;4-methyl-2-propan-2-ylpyridine;4-methyl-2-propan-2-ylpyrimidine;6-propan-2-yl-1H-pyridin-2-one;2-propan-2-ylpyrimidine;2-propan-2-ylquinoline;2-propan-2-yl-1,3-thiazole;5-propan-2-yl-2-(trifluoromethyl)pyridine;2-propan-2-yl-4-(trifluoromethyl)pyrimidine
CID 159158588
1-(6-tert-butyl-3-pyridinyl)ethanol;2-tert-butylpyrimidine;5-chloro-3-methyl-2-propan-2-ylpyridine;2-chloro-5-propan-2-ylpyridine;3-chloro-2-propan-2-yl-5-(trifluoromethyl)pyridine;ethyl 6-propan-2-ylpyridine-3-carboxylate;2-methoxy-5-propan-2-ylpyridine;2-methyl-5-propan-2-ylfuran;4-methyl-2-propan-2-ylpyrimidine;6-propan-2-yl-1H-pyridin-2-one;2-propan-2-ylquinoline;2-propan-2-yl-1,3-thiazole;2-propan-2-yl-6-(trifluoromethyl)pyridine;5-propan-2-yl-2-(trifluoromethyl)pyridine;2-propan-2-yl-4-(trifluoromethyl)pyrimidine
CID 159724005
2-tert-butylaniline;tert-butylbenzene;7-tert-butyl-3H-1-benzothiophen-2-one;1-tert-butyl-2-chlorobenzene;7-tert-butyl-6-chloro-3H-indole;2-tert-butyl-3-chloropyridine;4-tert-butyl-2,3-dihydro-1H-indene;1-tert-butyl-2-fluorobenzene;4-tert-butyl-3-fluoro-1H-indene;4-tert-butyl-3-fluoro-1-methylpyridin-1-ium;(5-tert-butylfuran-2-yl)methanol;4-tert-butyl-1H-indene;1-(7-tert-butyl-3H-inden-1-yl)-N,N-dimethylmethanamine;7-tert-butyl-3H-indole;4-tert-butyl-3-propyl-1H-indene;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyrimidin-2-amine;5-tert-butyl-1,3-thiazole
CID 157438093
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;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyrimidin-2-amine;5-tert-butyl-1,3-thiazole
CID 157771608
2-Tert-butylaniline;tert-butylbenzene;1-tert-butyl-2-chlorobenzene;2-tert-butyl-3-chloropyridine;4-tert-butyl-3-fluoro-1-methylpyridin-1-ium;4-tert-butyl-3-fluoropyridine;(5-tert-butylfuran-2-yl)methanol;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyrimidin-2-amine;5-tert-butyl-1,3-thiazole;methane
CID 160440570
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-oxidopyridin-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 160919866
2-Tert-butyl-3-chloropyridine;4-tert-butyl-3-chloropyridine;4-tert-butyl-3-fluoro-1-methylpyridin-1-ium;4-tert-butyl-3-fluoropyridine;(5-tert-butylfuran-2-yl)methanol;4-tert-butyl-2-methylpyrimidine;4-tert-butylpyridin-3-amine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;5-tert-butyl-1,3-thiazole;methane
CID 161131146

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).