4-tert-butylaniline;3-tert-butylbenzamide;2-tert-butyl-1-benzothiophene;3-tert-butyl-1-benzothiophene;3-tert-butyl-N,N-dimethylaniline;5-tert-butyl-2-fluoroaniline;2-tert-butylfuran;5-tert-butyl-1H-indole;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylbenzene;3-tert-butylphenol;4-tert-butylphenol;1-(3-tert-butylphenyl)ethanone;N-(3-tert-butylphenyl)methanesulfonamide;(3-tert-butylphenyl)methanol;6-tert-butylquinoline;2-tert-butylthiophene;3-tert-butylthiophene;1-(5-tert-butylthiophen-2-yl)ethanone;N-pyridin-4-ylacetamide

C209H288FN9O10S6 — CID 160551232

IUPAC4-tert-butylaniline;3-tert-butylbenzamide;2-tert-butyl-1-benzothiophene;3-tert-butyl-1-benzothiophene;3-tert-butyl-N,N-dimethylaniline;5-tert-butyl-2-fluoroaniline;2-tert-butylfuran;5-tert-butyl-1H-indole;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylbenzene;3-tert-butylphenol;4-tert-butylphenol;1-(3-tert-butylphenyl)ethanone;N-(3-tert-butylphenyl)methanesulfonamide;(3-tert-butylphenyl)methanol;6-tert-butylquinoline;2-tert-butylthiophene;3-tert-butylthiophene;1-(5-tert-butylthiophen-2-yl)ethanone;N-pyridin-4-ylacetamide
SMILESCC(=O)Nc1ccncc1.CC(=O)c1ccc(C(C)(C)C)s1.CC(=O)c1cccc(C(C)(C)C)c1.CC(C)(C)c1cc2ccccc2s1.CC(C)(C)c1ccc(F)c(N)c1.CC(C)(C)c1ccc(N)cc1.CC(C)(C)c1ccc(O)cc1.CC(C)(C)c1ccc2[nH]ccc2c1.CC(C)(C)c1ccc2ncccc2c1.CC(C)(C)c1cccc(C(N)=O)c1.CC(C)(C)c1cccc(CO)c1.CC(C)(C)c1cccc(NS(C)(=O)=O)c1.CC(C)(C)c1cccc(O)c1.CC(C)(C)c1ccco1.CC(C)(C)c1cccs1.CC(C)(C)c1ccsc1.CC(C)(C)c1csc2ccccc12.CN(C)c1cccc(C(C)(C)C)c1.Cc1ccc(C(C)(C)C)cc1.Cc1cccc(C(C)(C)C)c1
InChIInChI=1S/C13H15N.C12H15N.C12H19N.C12H16O.2C12H14S.C11H17NO2S.C11H15NO.C11H16O.2C11H16.C10H14FN.C10H15N.C10H14OS.2C10H14O.C8H12O.2C8H12S.C7H8N2O/c1-13(2,3)11-6-7-12-10(9-11)5-4-8-14-12;1-12(2,3)10-4-5-11-9(8-10)6-7-13-11;1-12(2,3)10-7-6-8-11(9-10)13(4)5;1-9(13)10-6-5-7-11(8-10)12(2,3)4;1-12(2,3)10-8-13-11-7-5-4-6-9(10)11;1-12(2,3)11-8-9-6-4-5-7-10(9)13-11;1-11(2,3)9-6-5-7-10(8-9)12-15(4,13)14;1-11(2,3)9-6-4-5-8(7-9)10(12)13;1-11(2,3)10-6-4-5-9(7-10)8-12;1-9-5-7-10(8-6-9)11(2,3)4;1-9-6-5-7-10(8-9)11(2,3)4;1-10(2,3)7-4-5-8(11)9(12)6-7;1-10(2,3)8-4-6-9(11)7-5-8;1-7(11)8-5-6-9(12-8)10(2,3)4;1-10(2,3)8-4-6-9(11)7-5-8;1-10(2,3)8-5-4-6-9(11)7-8;1-8(2,3)7-5-4-6-9-7;1-8(2,3)7-4-5-9-6-7;1-8(2,3)7-5-4-6-9-7;1-6(10)9-7-2-4-8-5-3-7/h4-9H,1-3H3;4-8,13H,1-3H3;6-9H,1-5H3;5-8H,1-4H3;2*4-8H,1-3H3;5-8,12H,1-4H3;4-7H,1-3H3,(H2,12,13);4-7,12H,8H2,1-3H3;2*5-8H,1-4H3;4-6H,12H2,1-3H3;4-7H,11H2,1-3H3;5-6H,1-4H3;2*4-7,11H,1-3H3;3*4-6H,1-3H3;2-5H,1H3,(H,8,9,10)
InChIKeyQYCFLYUNFXGMSF-UHFFFAOYSA-N
MW3298.06 g/mol
LogP58.74
Rot. Bonds8

About 4-tert-butylaniline;3-tert-butylbenzamide;2-tert-butyl-1-benzothiophene;3-tert-butyl-1-benzothiophene;3-tert-butyl-N,N-dimethylaniline;5-tert-butyl-2-fluoroaniline;2-tert-butylfuran;5-tert-butyl-1H-indole;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylbenzene;3-tert-butylphenol;4-tert-butylphenol;1-(3-tert-butylphenyl)ethanone;N-(3-tert-butylphenyl)methanesulfonamide;(3-tert-butylphenyl)methanol;6-tert-butylquinoline;2-tert-butylthiophene;3-tert-butylthiophene;1-(5-tert-butylthiophen-2-yl)ethanone;N-pyridin-4-ylacetamide

4-tert-butylaniline;3-tert-butylbenzamide;2-tert-butyl-1-benzothiophene;3-tert-butyl-1-benzothiophene;3-tert-butyl-N,N-dimethylaniline;5-tert-butyl-2-fluoroaniline;2-tert-butylfuran;5-tert-butyl-1H-indole;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylbenzene;3-tert-butylphenol;4-tert-butylphenol;1-(3-tert-butylphenyl)ethanone;N-(3-tert-butylphenyl)methanesulfonamide;(3-tert-butylphenyl)methanol;6-tert-butylquinoline;2-tert-butylthiophene;3-tert-butylthiophene;1-(5-tert-butylthiophen-2-yl)ethanone;N-pyridin-4-ylacetamide (PubChem CID 160551232) has the molecular formula C209H288FN9O10S6 and a molecular weight of 3298.06 g/mol. Its IUPAC name is 4-tert-butylaniline;3-tert-butylbenzamide;2-tert-butyl-1-benzothiophene;3-tert-butyl-1-benzothiophene;3-tert-butyl-N,N-dimethylaniline;5-tert-butyl-2-fluoroaniline;2-tert-butylfuran;5-tert-butyl-1H-indole;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylbenzene;3-tert-butylphenol;4-tert-butylphenol;1-(3-tert-butylphenyl)ethanone;N-(3-tert-butylphenyl)methanesulfonamide;(3-tert-butylphenyl)methanol;6-tert-butylquinoline;2-tert-butylthiophene;3-tert-butylthiophene;1-(5-tert-butylthiophen-2-yl)ethanone;N-pyridin-4-ylacetamide.

Molecular Properties

Compound Name4-tert-butylaniline;3-tert-butylbenzamide;2-tert-butyl-1-benzothiophene;3-tert-butyl-1-benzothiophene;3-tert-butyl-N,N-dimethylaniline;5-tert-butyl-2-fluoroaniline;2-tert-butylfuran;5-tert-butyl-1H-indole;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylbenzene;3-tert-butylphenol;4-tert-butylphenol;1-(3-tert-butylphenyl)ethanone;N-(3-tert-butylphenyl)methanesulfonamide;(3-tert-butylphenyl)methanol;6-tert-butylquinoline;2-tert-butylthiophene;3-tert-butylthiophene;1-(5-tert-butylthiophen-2-yl)ethanone;N-pyridin-4-ylacetamide
PubChem CID160551232
Molecular FormulaC209H288FN9O10S6
Molecular Weight3298.06 g/mol
Exact Mass3295.06
IUPAC Name4-tert-butylaniline;3-tert-butylbenzamide;2-tert-butyl-1-benzothiophene;3-tert-butyl-1-benzothiophene;3-tert-butyl-N,N-dimethylaniline;5-tert-butyl-2-fluoroaniline;2-tert-butylfuran;5-tert-butyl-1H-indole;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylbenzene;3-tert-butylphenol;4-tert-butylphenol;1-(3-tert-butylphenyl)ethanone;N-(3-tert-butylphenyl)methanesulfonamide;(3-tert-butylphenyl)methanol;6-tert-butylquinoline;2-tert-butylthiophene;3-tert-butylthiophene;1-(5-tert-butylthiophen-2-yl)ethanone;N-pyridin-4-ylacetamide
SMILESCC(=O)Nc1ccncc1.CC(=O)c1ccc(C(C)(C)C)s1.CC(=O)c1cccc(C(C)(C)C)c1.CC(C)(C)c1cc2ccccc2s1.CC(C)(C)c1ccc(F)c(N)c1.CC(C)(C)c1ccc(N)cc1.CC(C)(C)c1ccc(O)cc1.CC(C)(C)c1ccc2[nH]ccc2c1.CC(C)(C)c1ccc2ncccc2c1.CC(C)(C)c1cccc(C(N)=O)c1.CC(C)(C)c1cccc(CO)c1.CC(C)(C)c1cccc(NS(C)(=O)=O)c1.CC(C)(C)c1cccc(O)c1.CC(C)(C)c1ccco1.CC(C)(C)c1cccs1.CC(C)(C)c1ccsc1.CC(C)(C)c1csc2ccccc12.CN(C)c1cccc(C(C)(C)C)c1.Cc1ccc(C(C)(C)C)cc1.Cc1cccc(C(C)(C)C)c1
InChIInChI=1S/C13H15N.C12H15N.C12H19N.C12H16O.2C12H14S.C11H17NO2S.C11H15NO.C11H16O.2C11H16.C10H14FN.C10H15N.C10H14OS.2C10H14O.C8H12O.2C8H12S.C7H8N2O/c1-13(2,3)11-6-7-12-10(9-11)5-4-8-14-12;1-12(2,3)10-4-5-11-9(8-10)6-7-13-11;1-12(2,3)10-7-6-8-11(9-10)13(4)5;1-9(13)10-6-5-7-11(8-10)12(2,3)4;1-12(2,3)10-8-13-11-7-5-4-6-9(10)11;1-12(2,3)11-8-9-6-4-5-7-10(9)13-11;1-11(2,3)9-6-5-7-10(8-9)12-15(4,13)14;1-11(2,3)9-6-4-5-8(7-9)10(12)13;1-11(2,3)10-6-4-5-9(7-10)8-12;1-9-5-7-10(8-6-9)11(2,3)4;1-9-6-5-7-10(8-9)11(2,3)4;1-10(2,3)7-4-5-8(11)9(12)6-7;1-10(2,3)8-4-6-9(11)7-5-8;1-7(11)8-5-6-9(12-8)10(2,3)4;1-10(2,3)8-4-6-9(11)7-5-8;1-10(2,3)8-5-4-6-9(11)7-8;1-8(2,3)7-5-4-6-9-7;1-8(2,3)7-4-5-9-6-7;1-8(2,3)7-5-4-6-9-7;1-6(10)9-7-2-4-8-5-3-7/h4-9H,1-3H3;4-8,13H,1-3H3;6-9H,1-5H3;5-8H,1-4H3;2*4-8H,1-3H3;5-8,12H,1-4H3;4-7H,1-3H3,(H2,12,13);4-7,12H,8H2,1-3H3;2*5-8H,1-4H3;4-6H,12H2,1-3H3;4-7H,11H2,1-3H3;5-6H,1-4H3;2*4-7,11H,1-3H3;3*4-6H,1-3H3;2-5H,1H3,(H,8,9,10)
InChIKeyQYCFLYUNFXGMSF-UHFFFAOYSA-N
XLogP58.74
TPSA323.18 Ų
H-Bond Donors9
H-Bond Acceptors20
Rotatable Bonds8
Heavy Atoms235
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003298.06
LogP ≤ 558.74
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 4-tert-butylaniline;3-tert-butylbenzamide;2-tert-butyl-1-benzothiophene;3-tert-butyl-1-benzothiophene;3-tert-butyl-N,N-dimethylaniline;5-tert-butyl-2-fluoroaniline;2-tert-butylfuran;5-tert-butyl-1H-indole;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylbenzene;3-tert-butylphenol;4-tert-butylphenol;1-(3-tert-butylphenyl)ethanone;N-(3-tert-butylphenyl)methanesulfonamide;(3-tert-butylphenyl)methanol;6-tert-butylquinoline;2-tert-butylthiophene;3-tert-butylthiophene;1-(5-tert-butylthiophen-2-yl)ethanone;N-pyridin-4-ylacetamide with MolForge

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Launch Full Analysis

Related Compounds

N-[2-(dimethylamino)ethyl]-1-[4-(2-oxo-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]piperidine-4-carboxamide;9-(furan-3-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;9-(5-hydroxy-1H-indol-2-yl)-1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;3-methyl-1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one;1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-thiophen-3-ylbenzo[h][1,6]naphthyridin-2-one
CID 158289771
cumene;5-fluoro-3-methyl-2-propan-2-yl-1H-indole;1-fluoro-3-(2-methylpropyl)benzene;1-fluoro-3-propan-2-ylbenzene;5-fluoro-2-propan-2-yl-1H-indole;3-methyl-2-propan-2-yl-1-benzofuran;3-methyl-2-propan-2-yl-1-benzothiophene;3-methyl-2-propan-2-ylfuran;3-methyl-2-propan-2-yl-1H-indole;3-methyl-2-propan-2-ylthiophene;3-methyl-2-propan-2-yl-5-(trifluoromethyl)-1H-indole;2-methylpropylbenzene;3-(2-methylpropyl)phenol;1-(2-methylpropyl)-3-(trifluoromethyl)benzene;2-propan-2-yl-1-benzofuran;2-propan-2-yl-1-benzothiophene;2-propan-2-ylfuran;2-propan-2-yl-1H-indole;3-propan-2-ylphenol;2-propan-2-yl-3-(2-pyridin-4-ylethyl)-1H-indole;2-propan-2-ylthiophene;1-propan-2-yl-3-(trifluoromethyl)benzene
CID 158835435
tert-butylbenzene;4-tert-butyl-1-benzofuran;5-tert-butyl-1-benzofuran;6-tert-butyl-1-benzofuran;7-tert-butyl-1-benzofuran;7-tert-butyl-1-benzothiophene;4-tert-butyl-1H-indole;5-tert-butyl-1H-indole;6-tert-butyl-1H-indole;7-tert-butyl-1H-indole;4-tert-butyl-1-methylindole;5-tert-butyl-1-methylindole;6-tert-butyl-1-methylindole;7-tert-butyl-1-methylindole
CID 157342503
tert-butylbenzene;4-tert-butyl-1-benzofuran;5-tert-butyl-1-benzofuran;6-tert-butyl-1-benzofuran;7-tert-butyl-1-benzofuran;5-tert-butyl-1-benzothiophene;6-tert-butyl-1-benzothiophene;7-tert-butyl-1-benzothiophene;4-tert-butyl-1H-indole;5-tert-butyl-1H-indole;6-tert-butyl-1H-indole;7-tert-butyl-1H-indole;4-tert-butyl-1-methylindole;5-tert-butyl-1-methylindole;6-tert-butyl-1-methylindole;7-tert-butyl-1-methylindole
CID 157679396
2-tert-butyl-1-benzofuran;3-tert-butyl-1-benzofuran;4-tert-butyl-1-benzofuran;5-tert-butyl-1-benzofuran;6-tert-butyl-1-benzofuran;7-tert-butyl-1-benzofuran;2-tert-butyl-1-benzothiophene;3-tert-butyl-1-benzothiophene;4-tert-butyl-1-benzothiophene;5-tert-butyl-1-benzothiophene;6-tert-butyl-1-benzothiophene;7-tert-butyl-1-benzothiophene;2-tert-butyl-1H-indole;3-tert-butyl-1H-indole;4-tert-butyl-1H-indole;5-tert-butyl-1H-indole;6-tert-butyl-1H-indole;7-tert-butyl-1H-indole
CID 158244242
5-tert-butyl-1-benzofuran;6-tert-butyl-1-benzofuran;5-tert-butyl-1-benzothiophene;6-tert-butyl-1-benzothiophene;5-tert-butyl-1H-indene;6-tert-butyl-1H-indole;3-tert-butylisoquinoline;tris(2-tert-butylnaphthalene);2-tert-butylquinoline;3-tert-butylquinoline;6-tert-butylquinoline;7-tert-butylquinoline
CID 159226106
4-tert-butylaniline;3-tert-butylbenzamide;2-tert-butyl-1-benzothiophene;3-tert-butyl-1-benzothiophene;3-tert-butyl-N,N-dimethylaniline;5-tert-butyl-2-fluoroaniline;2-tert-butylfuran;5-tert-butyl-1H-indole;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylbenzene;3-tert-butylphenol;4-tert-butylphenol;N-(4-tert-butylphenyl)acetamide;1-(3-tert-butylphenyl)ethanone;N-(3-tert-butylphenyl)methanesulfonamide;(3-tert-butylphenyl)methanol;6-tert-butylquinoline;2-tert-butylthiophene;3-tert-butylthiophene;1-(5-tert-butylthiophen-2-yl)ethanone
CID 159427812
2-tert-butyl-1-benzothiophene;3-tert-butyl-1-benzothiophene;6-tert-butyl-1-benzothiophene;2-tert-butylchromen-4-one;7-tert-butylchromen-2-one;3-tert-butyl-1H-indole;6-tert-butyl-1H-indole;2-tert-butylquinoline;6-tert-butylquinoline
CID 159586430
tert-butylbenzene;4-tert-butyl-1-benzofuran;5-tert-butyl-1-benzofuran;6-tert-butyl-1-benzofuran;7-tert-butyl-1-benzofuran;4-tert-butyl-1-benzothiophene;5-tert-butyl-1-benzothiophene;6-tert-butyl-1-benzothiophene;7-tert-butyl-1-benzothiophene;4-tert-butyl-1H-indole;5-tert-butyl-1H-indole;6-tert-butyl-1H-indole;7-tert-butyl-1H-indole;4-tert-butyl-1-methylindole;5-tert-butyl-1-methylindole;6-tert-butyl-1-methylindole;7-tert-butyl-1-methylindole
CID 160974336
CID 161045036
CID 161045036
1-cyclohexyl-4-(2-methylpropyl)benzene;2-methylidene-6-(2-methylpropyl)chromene;1-methyl-2-methylidene-6-(2-methylpropyl)-3,4-dihydroquinoline;5-(2-methylpropyl)-1-benzofuran;5-(2-methylpropyl)-1-benzothiophene;5-(2-methylpropyl)-1H-indole;1-(2-methylpropyl)-4-phenylbenzene;3-(2-methylpropyl)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;1-[[4-(2-methylpropyl)phenyl]methyl]piperidine
CID 161878188
tert-butylbenzene;5-tert-butyl-1,3-benzodioxole;2-tert-butyl-1-benzofuran;4-tert-butylbenzonitrile;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;2-tert-butylfuran;2-tert-butyl-1H-indole;5-tert-butyl-1H-indole;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-methoxybenzene;2-tert-butyl-5-methylfuran;1-tert-butylnaphthalene;2-tert-butylnaphthalene;bis(3-tert-butylphenol);3-tert-butylpyridine;4-tert-butylpyridine;4-tert-butylquinoline;2-tert-butylthiophene;[(E)-3,3-dimethylbut-1-enyl]benzene;3,3-dimethylbutylbenzene;2,2-dimethylhexane;2,2-dimethylpropoxybenzene
CID 163663274

Frequently Asked Questions

What is the IUPAC name of 4-tert-butylaniline;3-tert-butylbenzamide;2-tert-butyl-1-benzothiophene;3-tert-butyl-1-benzothiophene;3-tert-butyl-N,N-dimethylaniline;5-tert-butyl-2-fluoroaniline;2-tert-butylfuran;5-tert-butyl-1H-indole;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylbenzene;3-tert-butylphenol;4-tert-butylphenol;1-(3-tert-butylphenyl)ethanone;N-(3-tert-butylphenyl)methanesulfonamide;(3-tert-butylphenyl)methanol;6-tert-butylquinoline;2-tert-butylthiophene;3-tert-butylthiophene;1-(5-tert-butylthiophen-2-yl)ethanone;N-pyridin-4-ylacetamide?
The IUPAC name of 4-tert-butylaniline;3-tert-butylbenzamide;2-tert-butyl-1-benzothiophene;3-tert-butyl-1-benzothiophene;3-tert-butyl-N,N-dimethylaniline;5-tert-butyl-2-fluoroaniline;2-tert-butylfuran;5-tert-butyl-1H-indole;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylbenzene;3-tert-butylphenol;4-tert-butylphenol;1-(3-tert-butylphenyl)ethanone;N-(3-tert-butylphenyl)methanesulfonamide;(3-tert-butylphenyl)methanol;6-tert-butylquinoline;2-tert-butylthiophene;3-tert-butylthiophene;1-(5-tert-butylthiophen-2-yl)ethanone;N-pyridin-4-ylacetamide (CID 160551232) is 4-tert-butylaniline;3-tert-butylbenzamide;2-tert-butyl-1-benzothiophene;3-tert-butyl-1-benzothiophene;3-tert-butyl-N,N-dimethylaniline;5-tert-butyl-2-fluoroaniline;2-tert-butylfuran;5-tert-butyl-1H-indole;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylbenzene;3-tert-butylphenol;4-tert-butylphenol;1-(3-tert-butylphenyl)ethanone;N-(3-tert-butylphenyl)methanesulfonamide;(3-tert-butylphenyl)methanol;6-tert-butylquinoline;2-tert-butylthiophene;3-tert-butylthiophene;1-(5-tert-butylthiophen-2-yl)ethanone;N-pyridin-4-ylacetamide.
What is the SMILES notation for 4-tert-butylaniline;3-tert-butylbenzamide;2-tert-butyl-1-benzothiophene;3-tert-butyl-1-benzothiophene;3-tert-butyl-N,N-dimethylaniline;5-tert-butyl-2-fluoroaniline;2-tert-butylfuran;5-tert-butyl-1H-indole;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylbenzene;3-tert-butylphenol;4-tert-butylphenol;1-(3-tert-butylphenyl)ethanone;N-(3-tert-butylphenyl)methanesulfonamide;(3-tert-butylphenyl)methanol;6-tert-butylquinoline;2-tert-butylthiophene;3-tert-butylthiophene;1-(5-tert-butylthiophen-2-yl)ethanone;N-pyridin-4-ylacetamide?
The canonical SMILES for 4-tert-butylaniline;3-tert-butylbenzamide;2-tert-butyl-1-benzothiophene;3-tert-butyl-1-benzothiophene;3-tert-butyl-N,N-dimethylaniline;5-tert-butyl-2-fluoroaniline;2-tert-butylfuran;5-tert-butyl-1H-indole;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylbenzene;3-tert-butylphenol;4-tert-butylphenol;1-(3-tert-butylphenyl)ethanone;N-(3-tert-butylphenyl)methanesulfonamide;(3-tert-butylphenyl)methanol;6-tert-butylquinoline;2-tert-butylthiophene;3-tert-butylthiophene;1-(5-tert-butylthiophen-2-yl)ethanone;N-pyridin-4-ylacetamide is CC(=O)Nc1ccncc1.CC(=O)c1ccc(C(C)(C)C)s1.CC(=O)c1cccc(C(C)(C)C)c1.CC(C)(C)c1cc2ccccc2s1.CC(C)(C)c1ccc(F)c(N)c1.CC(C)(C)c1ccc(N)cc1.CC(C)(C)c1ccc(O)cc1.CC(C)(C)c1ccc2[nH]ccc2c1.CC(C)(C)c1ccc2ncccc2c1.CC(C)(C)c1cccc(C(N)=O)c1.CC(C)(C)c1cccc(CO)c1.CC(C)(C)c1cccc(NS(C)(=O)=O)c1.CC(C)(C)c1cccc(O)c1.CC(C)(C)c1ccco1.CC(C)(C)c1cccs1.CC(C)(C)c1ccsc1.CC(C)(C)c1csc2ccccc12.CN(C)c1cccc(C(C)(C)C)c1.Cc1ccc(C(C)(C)C)cc1.Cc1cccc(C(C)(C)C)c1.
What is the InChIKey of 4-tert-butylaniline;3-tert-butylbenzamide;2-tert-butyl-1-benzothiophene;3-tert-butyl-1-benzothiophene;3-tert-butyl-N,N-dimethylaniline;5-tert-butyl-2-fluoroaniline;2-tert-butylfuran;5-tert-butyl-1H-indole;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylbenzene;3-tert-butylphenol;4-tert-butylphenol;1-(3-tert-butylphenyl)ethanone;N-(3-tert-butylphenyl)methanesulfonamide;(3-tert-butylphenyl)methanol;6-tert-butylquinoline;2-tert-butylthiophene;3-tert-butylthiophene;1-(5-tert-butylthiophen-2-yl)ethanone;N-pyridin-4-ylacetamide?
The InChIKey is QYCFLYUNFXGMSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N.C12H15N.C12H19N.C12H16O.2C12H14S.C11H17NO2S.C11H15NO.C11H16O.2C11H16.C10H14FN.C10H15N.C10H14OS.2C10H14O.C8H12O.2C8H12S.C7H8N2O/c1-13(2,3)11-6-7-12-10(9-11)5-4-8-14-12;1-12(2,3)10-4-5-11-9(8-10)6-7-13-11;1-12(2,3)10-7-6-8-11(9-10)13(4)5;1-9(13)10-6-5-7-11(8-10)12(2,3)4;1-12(2,3)10-8-13-11-7-5-4-6-9(10)11;1-12(2,3)11-8-9-6-4-5-7-10(9)13-11;1-11(2,3)9-6-5-7-10(8-9)12-15(4,13)14;1-11(2,3)9-6-4-5-8(7-9)10(12)13;1-11(2,3)10-6-4-5-9(7-10)8-12;1-9-5-7-10(8-6-9)11(2,3)4;1-9-6-5-7-10(8-9)11(2,3)4;1-10(2,3)7-4-5-8(11)9(12)6-7;1-10(2,3)8-4-6-9(11)7-5-8;1-7(11)8-5-6-9(12-8)10(2,3)4;1-10(2,3)8-4-6-9(11)7-5-8;1-10(2,3)8-5-4-6-9(11)7-8;1-8(2,3)7-5-4-6-9-7;1-8(2,3)7-4-5-9-6-7;1-8(2,3)7-5-4-6-9-7;1-6(10)9-7-2-4-8-5-3-7/h4-9H,1-3H3;4-8,13H,1-3H3;6-9H,1-5H3;5-8H,1-4H3;2*4-8H,1-3H3;5-8,12H,1-4H3;4-7H,1-3H3,(H2,12,13);4-7,12H,8H2,1-3H3;2*5-8H,1-4H3;4-6H,12H2,1-3H3;4-7H,11H2,1-3H3;5-6H,1-4H3;2*4-7,11H,1-3H3;3*4-6H,1-3H3;2-5H,1H3,(H,8,9,10).
What are the key properties of 4-tert-butylaniline;3-tert-butylbenzamide;2-tert-butyl-1-benzothiophene;3-tert-butyl-1-benzothiophene;3-tert-butyl-N,N-dimethylaniline;5-tert-butyl-2-fluoroaniline;2-tert-butylfuran;5-tert-butyl-1H-indole;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylbenzene;3-tert-butylphenol;4-tert-butylphenol;1-(3-tert-butylphenyl)ethanone;N-(3-tert-butylphenyl)methanesulfonamide;(3-tert-butylphenyl)methanol;6-tert-butylquinoline;2-tert-butylthiophene;3-tert-butylthiophene;1-(5-tert-butylthiophen-2-yl)ethanone;N-pyridin-4-ylacetamide?
4-tert-butylaniline;3-tert-butylbenzamide;2-tert-butyl-1-benzothiophene;3-tert-butyl-1-benzothiophene;3-tert-butyl-N,N-dimethylaniline;5-tert-butyl-2-fluoroaniline;2-tert-butylfuran;5-tert-butyl-1H-indole;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylbenzene;3-tert-butylphenol;4-tert-butylphenol;1-(3-tert-butylphenyl)ethanone;N-(3-tert-butylphenyl)methanesulfonamide;(3-tert-butylphenyl)methanol;6-tert-butylquinoline;2-tert-butylthiophene;3-tert-butylthiophene;1-(5-tert-butylthiophen-2-yl)ethanone;N-pyridin-4-ylacetamide has a molecular weight of 3298.06 g/mol, XLogP of 58.74, 8 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butylaniline;3-tert-butylbenzamide;2-tert-butyl-1-benzothiophene;3-tert-butyl-1-benzothiophene;3-tert-butyl-N,N-dimethylaniline;5-tert-butyl-2-fluoroaniline;2-tert-butylfuran;5-tert-butyl-1H-indole;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylbenzene;3-tert-butylphenol;4-tert-butylphenol;1-(3-tert-butylphenyl)ethanone;N-(3-tert-butylphenyl)methanesulfonamide;(3-tert-butylphenyl)methanol;6-tert-butylquinoline;2-tert-butylthiophene;3-tert-butylthiophene;1-(5-tert-butylthiophen-2-yl)ethanone;N-pyridin-4-ylacetamide is sourced from PubChem (CID 160551232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).