tert-butylbenzene;4-tert-butyl-N,N-diethylaniline;1-tert-butyl-4-ethoxybenzene;1-tert-butyl-3-fluorobenzene;1-tert-butylimidazole;1-tert-butyl-4-methoxybenzene;4-tert-butylphenol;2-(4-tert-butylphenoxy)acetic acid;2-(4-tert-butylphenoxy)ethanol;4-(4-tert-butylphenyl)morpholine;1-tert-butylpiperazine;1-tert-butylpiperidine;1-tert-butylpyrrole;1-tert-butylpyrrolidine;1-methyl-4-propan-2-ylpiperazine;4-propan-2-yl-1,4-thiazinane 1,1-dioxide;4-propan-2-yl-1,4-thiazinane 1-oxide;4-propan-2-ylthiomorpholine

C174H295FN14O12S3 — CID 159350667

IUPACtert-butylbenzene;4-tert-butyl-N,N-diethylaniline;1-tert-butyl-4-ethoxybenzene;1-tert-butyl-3-fluorobenzene;1-tert-butylimidazole;1-tert-butyl-4-methoxybenzene;4-tert-butylphenol;2-(4-tert-butylphenoxy)acetic acid;2-(4-tert-butylphenoxy)ethanol;4-(4-tert-butylphenyl)morpholine;1-tert-butylpiperazine;1-tert-butylpiperidine;1-tert-butylpyrrole;1-tert-butylpyrrolidine;1-methyl-4-propan-2-ylpiperazine;4-propan-2-yl-1,4-thiazinane 1,1-dioxide;4-propan-2-yl-1,4-thiazinane 1-oxide;4-propan-2-ylthiomorpholine
SMILESCC(C)(C)N1CCCC1.CC(C)(C)N1CCCCC1.CC(C)(C)N1CCNCC1.CC(C)(C)c1ccc(N2CCOCC2)cc1.CC(C)(C)c1ccc(O)cc1.CC(C)(C)c1ccc(OCC(=O)O)cc1.CC(C)(C)c1ccc(OCCO)cc1.CC(C)(C)c1cccc(F)c1.CC(C)(C)c1ccccc1.CC(C)(C)n1cccc1.CC(C)(C)n1ccnc1.CC(C)N1CCN(C)CC1.CC(C)N1CCS(=O)(=O)CC1.CC(C)N1CCS(=O)CC1.CC(C)N1CCSCC1.CCN(CC)c1ccc(C(C)(C)C)cc1.CCOc1ccc(C(C)(C)C)cc1.COc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C14H21NO.C14H23N.C12H16O3.C12H18O2.C12H18O.C11H16O.C10H13F.C10H14O.C10H14.C9H19N.2C8H18N2.C8H17N.C8H13N.C7H12N2.C7H15NO2S.C7H15NOS.C7H15NS/c1-14(2,3)12-4-6-13(7-5-12)15-8-10-16-11-9-15;1-6-15(7-2)13-10-8-12(9-11-13)14(3,4)5;1-12(2,3)9-4-6-10(7-5-9)15-8-11(13)14;1-12(2,3)10-4-6-11(7-5-10)14-9-8-13;1-5-13-11-8-6-10(7-9-11)12(2,3)4;1-11(2,3)9-5-7-10(12-4)8-6-9;1-10(2,3)8-5-4-6-9(11)7-8;1-10(2,3)8-4-6-9(11)7-5-8;1-10(2,3)9-7-5-4-6-8-9;1-9(2,3)10-7-5-4-6-8-10;1-8(2)10-6-4-9(3)5-7-10;1-8(2,3)10-6-4-9-5-7-10;2*1-8(2,3)9-6-4-5-7-9;1-7(2,3)9-5-4-8-6-9;1-7(2)8-3-5-11(9,10)6-4-8;1-7(2)8-3-5-10(9)6-4-8;1-7(2)8-3-5-9-6-4-8/h4-7H,8-11H2,1-3H3;8-11H,6-7H2,1-5H3;4-7H,8H2,1-3H3,(H,13,14);4-7,13H,8-9H2,1-3H3;6-9H,5H2,1-4H3;5-8H,1-4H3;4-7H,1-3H3;4-7,11H,1-3H3;4-8H,1-3H3;4-8H2,1-3H3;8H,4-7H2,1-3H3;9H,4-7H2,1-3H3;4-7H2,1-3H3;4-7H,1-3H3;4-6H,1-3H3;7H,3-6H2,1-2H3;7H,3-6H2,1-2H3;7H,3-6H2,1-2H3
InChIKeyLHGZHBQLDJNCFW-UHFFFAOYSA-N
MW2890.56 g/mol
LogP38.02
Rot. Bonds17

About tert-butylbenzene;4-tert-butyl-N,N-diethylaniline;1-tert-butyl-4-ethoxybenzene;1-tert-butyl-3-fluorobenzene;1-tert-butylimidazole;1-tert-butyl-4-methoxybenzene;4-tert-butylphenol;2-(4-tert-butylphenoxy)acetic acid;2-(4-tert-butylphenoxy)ethanol;4-(4-tert-butylphenyl)morpholine;1-tert-butylpiperazine;1-tert-butylpiperidine;1-tert-butylpyrrole;1-tert-butylpyrrolidine;1-methyl-4-propan-2-ylpiperazine;4-propan-2-yl-1,4-thiazinane 1,1-dioxide;4-propan-2-yl-1,4-thiazinane 1-oxide;4-propan-2-ylthiomorpholine

tert-butylbenzene;4-tert-butyl-N,N-diethylaniline;1-tert-butyl-4-ethoxybenzene;1-tert-butyl-3-fluorobenzene;1-tert-butylimidazole;1-tert-butyl-4-methoxybenzene;4-tert-butylphenol;2-(4-tert-butylphenoxy)acetic acid;2-(4-tert-butylphenoxy)ethanol;4-(4-tert-butylphenyl)morpholine;1-tert-butylpiperazine;1-tert-butylpiperidine;1-tert-butylpyrrole;1-tert-butylpyrrolidine;1-methyl-4-propan-2-ylpiperazine;4-propan-2-yl-1,4-thiazinane 1,1-dioxide;4-propan-2-yl-1,4-thiazinane 1-oxide;4-propan-2-ylthiomorpholine (PubChem CID 159350667) has the molecular formula C174H295FN14O12S3 and a molecular weight of 2890.56 g/mol. Its IUPAC name is tert-butylbenzene;4-tert-butyl-N,N-diethylaniline;1-tert-butyl-4-ethoxybenzene;1-tert-butyl-3-fluorobenzene;1-tert-butylimidazole;1-tert-butyl-4-methoxybenzene;4-tert-butylphenol;2-(4-tert-butylphenoxy)acetic acid;2-(4-tert-butylphenoxy)ethanol;4-(4-tert-butylphenyl)morpholine;1-tert-butylpiperazine;1-tert-butylpiperidine;1-tert-butylpyrrole;1-tert-butylpyrrolidine;1-methyl-4-propan-2-ylpiperazine;4-propan-2-yl-1,4-thiazinane 1,1-dioxide;4-propan-2-yl-1,4-thiazinane 1-oxide;4-propan-2-ylthiomorpholine.

Molecular Properties

Compound Nametert-butylbenzene;4-tert-butyl-N,N-diethylaniline;1-tert-butyl-4-ethoxybenzene;1-tert-butyl-3-fluorobenzene;1-tert-butylimidazole;1-tert-butyl-4-methoxybenzene;4-tert-butylphenol;2-(4-tert-butylphenoxy)acetic acid;2-(4-tert-butylphenoxy)ethanol;4-(4-tert-butylphenyl)morpholine;1-tert-butylpiperazine;1-tert-butylpiperidine;1-tert-butylpyrrole;1-tert-butylpyrrolidine;1-methyl-4-propan-2-ylpiperazine;4-propan-2-yl-1,4-thiazinane 1,1-dioxide;4-propan-2-yl-1,4-thiazinane 1-oxide;4-propan-2-ylthiomorpholine
PubChem CID159350667
Molecular FormulaC174H295FN14O12S3
Molecular Weight2890.56 g/mol
Exact Mass2888.21
IUPAC Nametert-butylbenzene;4-tert-butyl-N,N-diethylaniline;1-tert-butyl-4-ethoxybenzene;1-tert-butyl-3-fluorobenzene;1-tert-butylimidazole;1-tert-butyl-4-methoxybenzene;4-tert-butylphenol;2-(4-tert-butylphenoxy)acetic acid;2-(4-tert-butylphenoxy)ethanol;4-(4-tert-butylphenyl)morpholine;1-tert-butylpiperazine;1-tert-butylpiperidine;1-tert-butylpyrrole;1-tert-butylpyrrolidine;1-methyl-4-propan-2-ylpiperazine;4-propan-2-yl-1,4-thiazinane 1,1-dioxide;4-propan-2-yl-1,4-thiazinane 1-oxide;4-propan-2-ylthiomorpholine
SMILESCC(C)(C)N1CCCC1.CC(C)(C)N1CCCCC1.CC(C)(C)N1CCNCC1.CC(C)(C)c1ccc(N2CCOCC2)cc1.CC(C)(C)c1ccc(O)cc1.CC(C)(C)c1ccc(OCC(=O)O)cc1.CC(C)(C)c1ccc(OCCO)cc1.CC(C)(C)c1cccc(F)c1.CC(C)(C)c1ccccc1.CC(C)(C)n1cccc1.CC(C)(C)n1ccnc1.CC(C)N1CCN(C)CC1.CC(C)N1CCS(=O)(=O)CC1.CC(C)N1CCS(=O)CC1.CC(C)N1CCSCC1.CCN(CC)c1ccc(C(C)(C)C)cc1.CCOc1ccc(C(C)(C)C)cc1.COc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C14H21NO.C14H23N.C12H16O3.C12H18O2.C12H18O.C11H16O.C10H13F.C10H14O.C10H14.C9H19N.2C8H18N2.C8H17N.C8H13N.C7H12N2.C7H15NO2S.C7H15NOS.C7H15NS/c1-14(2,3)12-4-6-13(7-5-12)15-8-10-16-11-9-15;1-6-15(7-2)13-10-8-12(9-11-13)14(3,4)5;1-12(2,3)9-4-6-10(7-5-9)15-8-11(13)14;1-12(2,3)10-4-6-11(7-5-10)14-9-8-13;1-5-13-11-8-6-10(7-9-11)12(2,3)4;1-11(2,3)9-5-7-10(12-4)8-6-9;1-10(2,3)8-5-4-6-9(11)7-8;1-10(2,3)8-4-6-9(11)7-5-8;1-10(2,3)9-7-5-4-6-8-9;1-9(2,3)10-7-5-4-6-8-10;1-8(2)10-6-4-9(3)5-7-10;1-8(2,3)10-6-4-9-5-7-10;2*1-8(2,3)9-6-4-5-7-9;1-7(2,3)9-5-4-8-6-9;1-7(2)8-3-5-11(9,10)6-4-8;1-7(2)8-3-5-10(9)6-4-8;1-7(2)8-3-5-9-6-4-8/h4-7H,8-11H2,1-3H3;8-11H,6-7H2,1-5H3;4-7H,8H2,1-3H3,(H,13,14);4-7,13H,8-9H2,1-3H3;6-9H,5H2,1-4H3;5-8H,1-4H3;4-7H,1-3H3;4-7,11H,1-3H3;4-8H,1-3H3;4-8H2,1-3H3;8H,4-7H2,1-3H3;9H,4-7H2,1-3H3;4-7H2,1-3H3;4-7H,1-3H3;4-6H,1-3H3;7H,3-6H2,1-2H3;7H,3-6H2,1-2H3;7H,3-6H2,1-2H3
InChIKeyLHGZHBQLDJNCFW-UHFFFAOYSA-N
XLogP38.02
TPSA242.30 Ų
H-Bond Donors4
H-Bond Acceptors26
Rotatable Bonds17
Heavy Atoms204
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002890.56
LogP ≤ 538.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1026

Analyze tert-butylbenzene;4-tert-butyl-N,N-diethylaniline;1-tert-butyl-4-ethoxybenzene;1-tert-butyl-3-fluorobenzene;1-tert-butylimidazole;1-tert-butyl-4-methoxybenzene;4-tert-butylphenol;2-(4-tert-butylphenoxy)acetic acid;2-(4-tert-butylphenoxy)ethanol;4-(4-tert-butylphenyl)morpholine;1-tert-butylpiperazine;1-tert-butylpiperidine;1-tert-butylpyrrole;1-tert-butylpyrrolidine;1-methyl-4-propan-2-ylpiperazine;4-propan-2-yl-1,4-thiazinane 1,1-dioxide;4-propan-2-yl-1,4-thiazinane 1-oxide;4-propan-2-ylthiomorpholine with MolForge

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Launch Full Analysis

Related Compounds

tert-butylbenzene;4-tert-butyl-N,N-diethylaniline;1-tert-butyl-4-ethoxybenzene;1-tert-butyl-3-fluorobenzene;1-tert-butylimidazole;1-tert-butyl-4-methoxybenzene;4-tert-butylmorpholine;4-tert-butylphenol;2-(4-tert-butylphenoxy)acetic acid;2-(4-tert-butylphenoxy)ethanol;4-(4-tert-butylphenyl)morpholine;1-tert-butylpiperazine;1-tert-butylpiperidine;1-tert-butylpyrazole;1-tert-butylpyrrole;1-tert-butylpyrrolidine;3-methoxy-1-propan-2-ylpyrrolidine;1-methyl-4-propan-2-ylpiperazine;6-propan-2-ylimidazo[1,5-a]pyridine;4-propan-2-yl-1,4-thiazinane 1,1-dioxide;4-propan-2-yl-1,4-thiazinane 1-oxide;4-propan-2-ylthiomorpholine
CID 162085199

Frequently Asked Questions

What is the IUPAC name of tert-butylbenzene;4-tert-butyl-N,N-diethylaniline;1-tert-butyl-4-ethoxybenzene;1-tert-butyl-3-fluorobenzene;1-tert-butylimidazole;1-tert-butyl-4-methoxybenzene;4-tert-butylphenol;2-(4-tert-butylphenoxy)acetic acid;2-(4-tert-butylphenoxy)ethanol;4-(4-tert-butylphenyl)morpholine;1-tert-butylpiperazine;1-tert-butylpiperidine;1-tert-butylpyrrole;1-tert-butylpyrrolidine;1-methyl-4-propan-2-ylpiperazine;4-propan-2-yl-1,4-thiazinane 1,1-dioxide;4-propan-2-yl-1,4-thiazinane 1-oxide;4-propan-2-ylthiomorpholine?
The IUPAC name of tert-butylbenzene;4-tert-butyl-N,N-diethylaniline;1-tert-butyl-4-ethoxybenzene;1-tert-butyl-3-fluorobenzene;1-tert-butylimidazole;1-tert-butyl-4-methoxybenzene;4-tert-butylphenol;2-(4-tert-butylphenoxy)acetic acid;2-(4-tert-butylphenoxy)ethanol;4-(4-tert-butylphenyl)morpholine;1-tert-butylpiperazine;1-tert-butylpiperidine;1-tert-butylpyrrole;1-tert-butylpyrrolidine;1-methyl-4-propan-2-ylpiperazine;4-propan-2-yl-1,4-thiazinane 1,1-dioxide;4-propan-2-yl-1,4-thiazinane 1-oxide;4-propan-2-ylthiomorpholine (CID 159350667) is tert-butylbenzene;4-tert-butyl-N,N-diethylaniline;1-tert-butyl-4-ethoxybenzene;1-tert-butyl-3-fluorobenzene;1-tert-butylimidazole;1-tert-butyl-4-methoxybenzene;4-tert-butylphenol;2-(4-tert-butylphenoxy)acetic acid;2-(4-tert-butylphenoxy)ethanol;4-(4-tert-butylphenyl)morpholine;1-tert-butylpiperazine;1-tert-butylpiperidine;1-tert-butylpyrrole;1-tert-butylpyrrolidine;1-methyl-4-propan-2-ylpiperazine;4-propan-2-yl-1,4-thiazinane 1,1-dioxide;4-propan-2-yl-1,4-thiazinane 1-oxide;4-propan-2-ylthiomorpholine.
What is the SMILES notation for tert-butylbenzene;4-tert-butyl-N,N-diethylaniline;1-tert-butyl-4-ethoxybenzene;1-tert-butyl-3-fluorobenzene;1-tert-butylimidazole;1-tert-butyl-4-methoxybenzene;4-tert-butylphenol;2-(4-tert-butylphenoxy)acetic acid;2-(4-tert-butylphenoxy)ethanol;4-(4-tert-butylphenyl)morpholine;1-tert-butylpiperazine;1-tert-butylpiperidine;1-tert-butylpyrrole;1-tert-butylpyrrolidine;1-methyl-4-propan-2-ylpiperazine;4-propan-2-yl-1,4-thiazinane 1,1-dioxide;4-propan-2-yl-1,4-thiazinane 1-oxide;4-propan-2-ylthiomorpholine?
The canonical SMILES for tert-butylbenzene;4-tert-butyl-N,N-diethylaniline;1-tert-butyl-4-ethoxybenzene;1-tert-butyl-3-fluorobenzene;1-tert-butylimidazole;1-tert-butyl-4-methoxybenzene;4-tert-butylphenol;2-(4-tert-butylphenoxy)acetic acid;2-(4-tert-butylphenoxy)ethanol;4-(4-tert-butylphenyl)morpholine;1-tert-butylpiperazine;1-tert-butylpiperidine;1-tert-butylpyrrole;1-tert-butylpyrrolidine;1-methyl-4-propan-2-ylpiperazine;4-propan-2-yl-1,4-thiazinane 1,1-dioxide;4-propan-2-yl-1,4-thiazinane 1-oxide;4-propan-2-ylthiomorpholine is CC(C)(C)N1CCCC1.CC(C)(C)N1CCCCC1.CC(C)(C)N1CCNCC1.CC(C)(C)c1ccc(N2CCOCC2)cc1.CC(C)(C)c1ccc(O)cc1.CC(C)(C)c1ccc(OCC(=O)O)cc1.CC(C)(C)c1ccc(OCCO)cc1.CC(C)(C)c1cccc(F)c1.CC(C)(C)c1ccccc1.CC(C)(C)n1cccc1.CC(C)(C)n1ccnc1.CC(C)N1CCN(C)CC1.CC(C)N1CCS(=O)(=O)CC1.CC(C)N1CCS(=O)CC1.CC(C)N1CCSCC1.CCN(CC)c1ccc(C(C)(C)C)cc1.CCOc1ccc(C(C)(C)C)cc1.COc1ccc(C(C)(C)C)cc1.
What is the InChIKey of tert-butylbenzene;4-tert-butyl-N,N-diethylaniline;1-tert-butyl-4-ethoxybenzene;1-tert-butyl-3-fluorobenzene;1-tert-butylimidazole;1-tert-butyl-4-methoxybenzene;4-tert-butylphenol;2-(4-tert-butylphenoxy)acetic acid;2-(4-tert-butylphenoxy)ethanol;4-(4-tert-butylphenyl)morpholine;1-tert-butylpiperazine;1-tert-butylpiperidine;1-tert-butylpyrrole;1-tert-butylpyrrolidine;1-methyl-4-propan-2-ylpiperazine;4-propan-2-yl-1,4-thiazinane 1,1-dioxide;4-propan-2-yl-1,4-thiazinane 1-oxide;4-propan-2-ylthiomorpholine?
The InChIKey is LHGZHBQLDJNCFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO.C14H23N.C12H16O3.C12H18O2.C12H18O.C11H16O.C10H13F.C10H14O.C10H14.C9H19N.2C8H18N2.C8H17N.C8H13N.C7H12N2.C7H15NO2S.C7H15NOS.C7H15NS/c1-14(2,3)12-4-6-13(7-5-12)15-8-10-16-11-9-15;1-6-15(7-2)13-10-8-12(9-11-13)14(3,4)5;1-12(2,3)9-4-6-10(7-5-9)15-8-11(13)14;1-12(2,3)10-4-6-11(7-5-10)14-9-8-13;1-5-13-11-8-6-10(7-9-11)12(2,3)4;1-11(2,3)9-5-7-10(12-4)8-6-9;1-10(2,3)8-5-4-6-9(11)7-8;1-10(2,3)8-4-6-9(11)7-5-8;1-10(2,3)9-7-5-4-6-8-9;1-9(2,3)10-7-5-4-6-8-10;1-8(2)10-6-4-9(3)5-7-10;1-8(2,3)10-6-4-9-5-7-10;2*1-8(2,3)9-6-4-5-7-9;1-7(2,3)9-5-4-8-6-9;1-7(2)8-3-5-11(9,10)6-4-8;1-7(2)8-3-5-10(9)6-4-8;1-7(2)8-3-5-9-6-4-8/h4-7H,8-11H2,1-3H3;8-11H,6-7H2,1-5H3;4-7H,8H2,1-3H3,(H,13,14);4-7,13H,8-9H2,1-3H3;6-9H,5H2,1-4H3;5-8H,1-4H3;4-7H,1-3H3;4-7,11H,1-3H3;4-8H,1-3H3;4-8H2,1-3H3;8H,4-7H2,1-3H3;9H,4-7H2,1-3H3;4-7H2,1-3H3;4-7H,1-3H3;4-6H,1-3H3;7H,3-6H2,1-2H3;7H,3-6H2,1-2H3;7H,3-6H2,1-2H3.
What are the key properties of tert-butylbenzene;4-tert-butyl-N,N-diethylaniline;1-tert-butyl-4-ethoxybenzene;1-tert-butyl-3-fluorobenzene;1-tert-butylimidazole;1-tert-butyl-4-methoxybenzene;4-tert-butylphenol;2-(4-tert-butylphenoxy)acetic acid;2-(4-tert-butylphenoxy)ethanol;4-(4-tert-butylphenyl)morpholine;1-tert-butylpiperazine;1-tert-butylpiperidine;1-tert-butylpyrrole;1-tert-butylpyrrolidine;1-methyl-4-propan-2-ylpiperazine;4-propan-2-yl-1,4-thiazinane 1,1-dioxide;4-propan-2-yl-1,4-thiazinane 1-oxide;4-propan-2-ylthiomorpholine?
tert-butylbenzene;4-tert-butyl-N,N-diethylaniline;1-tert-butyl-4-ethoxybenzene;1-tert-butyl-3-fluorobenzene;1-tert-butylimidazole;1-tert-butyl-4-methoxybenzene;4-tert-butylphenol;2-(4-tert-butylphenoxy)acetic acid;2-(4-tert-butylphenoxy)ethanol;4-(4-tert-butylphenyl)morpholine;1-tert-butylpiperazine;1-tert-butylpiperidine;1-tert-butylpyrrole;1-tert-butylpyrrolidine;1-methyl-4-propan-2-ylpiperazine;4-propan-2-yl-1,4-thiazinane 1,1-dioxide;4-propan-2-yl-1,4-thiazinane 1-oxide;4-propan-2-ylthiomorpholine has a molecular weight of 2890.56 g/mol, XLogP of 38.02, 17 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butylbenzene;4-tert-butyl-N,N-diethylaniline;1-tert-butyl-4-ethoxybenzene;1-tert-butyl-3-fluorobenzene;1-tert-butylimidazole;1-tert-butyl-4-methoxybenzene;4-tert-butylphenol;2-(4-tert-butylphenoxy)acetic acid;2-(4-tert-butylphenoxy)ethanol;4-(4-tert-butylphenyl)morpholine;1-tert-butylpiperazine;1-tert-butylpiperidine;1-tert-butylpyrrole;1-tert-butylpyrrolidine;1-methyl-4-propan-2-ylpiperazine;4-propan-2-yl-1,4-thiazinane 1,1-dioxide;4-propan-2-yl-1,4-thiazinane 1-oxide;4-propan-2-ylthiomorpholine is sourced from PubChem (CID 159350667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).