1-tert-butyl-4-isocyanobenzene;1-tert-butyl-3-methoxy-5-methylbenzene;5-tert-butyl-2-methylpyridine;4-tert-butylphenol;4-tert-butyl-1H-pyrazole;2-tert-butylpyridin-4-amine;1-(5-tert-butyl-2-pyridinyl)piperazine;4-tert-butyl-1,3-thiazole;5-(2,2-dimethylpropyl)-2-methylpyridine

C90H135N11O2S — CID 160715841

IUPAC1-tert-butyl-4-isocyanobenzene;1-tert-butyl-3-methoxy-5-methylbenzene;5-tert-butyl-2-methylpyridine;4-tert-butylphenol;4-tert-butyl-1H-pyrazole;2-tert-butylpyridin-4-amine;1-(5-tert-butyl-2-pyridinyl)piperazine;4-tert-butyl-1,3-thiazole;5-(2,2-dimethylpropyl)-2-methylpyridine
SMILESCC(C)(C)c1cc(N)ccn1.CC(C)(C)c1ccc(N2CCNCC2)nc1.CC(C)(C)c1ccc(O)cc1.CC(C)(C)c1cn[nH]c1.CC(C)(C)c1cscn1.COc1cc(C)cc(C(C)(C)C)c1.Cc1ccc(C(C)(C)C)cn1.Cc1ccc(CC(C)(C)C)cn1.[C-]#[N+]c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C13H21N3.C12H18O.C11H13N.C11H17N.C10H15N.C10H14O.C9H14N2.C7H12N2.C7H11NS/c1-13(2,3)11-4-5-12(15-10-11)16-8-6-14-7-9-16;1-9-6-10(12(2,3)4)8-11(7-9)13-5;1-11(2,3)9-5-7-10(12-4)8-6-9;1-9-5-6-10(8-12-9)7-11(2,3)4;1-8-5-6-9(7-11-8)10(2,3)4;1-10(2,3)8-4-6-9(11)7-5-8;1-9(2,3)8-6-7(10)4-5-11-8;1-7(2,3)6-4-8-9-5-6;1-7(2,3)6-4-9-5-8-6/h4-5,10,14H,6-9H2,1-3H3;6-8H,1-5H3;5-8H,1-3H3;5-6,8H,7H2,1-4H3;5-7H,1-4H3;4-7,11H,1-3H3;4-6H,1-3H3,(H2,10,11);4-5H,1-3H3,(H,8,9);4-5H,1-3H3
InChIKeyRSLPMAOBQGUVOA-UHFFFAOYSA-N
MW1435.21 g/mol
LogP23.09
Rot. Bonds3

About 1-tert-butyl-4-isocyanobenzene;1-tert-butyl-3-methoxy-5-methylbenzene;5-tert-butyl-2-methylpyridine;4-tert-butylphenol;4-tert-butyl-1H-pyrazole;2-tert-butylpyridin-4-amine;1-(5-tert-butyl-2-pyridinyl)piperazine;4-tert-butyl-1,3-thiazole;5-(2,2-dimethylpropyl)-2-methylpyridine

1-tert-butyl-4-isocyanobenzene;1-tert-butyl-3-methoxy-5-methylbenzene;5-tert-butyl-2-methylpyridine;4-tert-butylphenol;4-tert-butyl-1H-pyrazole;2-tert-butylpyridin-4-amine;1-(5-tert-butyl-2-pyridinyl)piperazine;4-tert-butyl-1,3-thiazole;5-(2,2-dimethylpropyl)-2-methylpyridine (PubChem CID 160715841) has the molecular formula C90H135N11O2S and a molecular weight of 1435.21 g/mol. Its IUPAC name is 1-tert-butyl-4-isocyanobenzene;1-tert-butyl-3-methoxy-5-methylbenzene;5-tert-butyl-2-methylpyridine;4-tert-butylphenol;4-tert-butyl-1H-pyrazole;2-tert-butylpyridin-4-amine;1-(5-tert-butyl-2-pyridinyl)piperazine;4-tert-butyl-1,3-thiazole;5-(2,2-dimethylpropyl)-2-methylpyridine.

Molecular Properties

Compound Name1-tert-butyl-4-isocyanobenzene;1-tert-butyl-3-methoxy-5-methylbenzene;5-tert-butyl-2-methylpyridine;4-tert-butylphenol;4-tert-butyl-1H-pyrazole;2-tert-butylpyridin-4-amine;1-(5-tert-butyl-2-pyridinyl)piperazine;4-tert-butyl-1,3-thiazole;5-(2,2-dimethylpropyl)-2-methylpyridine
PubChem CID160715841
Molecular FormulaC90H135N11O2S
Molecular Weight1435.21 g/mol
Exact Mass1434.05
IUPAC Name1-tert-butyl-4-isocyanobenzene;1-tert-butyl-3-methoxy-5-methylbenzene;5-tert-butyl-2-methylpyridine;4-tert-butylphenol;4-tert-butyl-1H-pyrazole;2-tert-butylpyridin-4-amine;1-(5-tert-butyl-2-pyridinyl)piperazine;4-tert-butyl-1,3-thiazole;5-(2,2-dimethylpropyl)-2-methylpyridine
SMILESCC(C)(C)c1cc(N)ccn1.CC(C)(C)c1ccc(N2CCNCC2)nc1.CC(C)(C)c1ccc(O)cc1.CC(C)(C)c1cn[nH]c1.CC(C)(C)c1cscn1.COc1cc(C)cc(C(C)(C)C)c1.Cc1ccc(C(C)(C)C)cn1.Cc1ccc(CC(C)(C)C)cn1.[C-]#[N+]c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C13H21N3.C12H18O.C11H13N.C11H17N.C10H15N.C10H14O.C9H14N2.C7H12N2.C7H11NS/c1-13(2,3)11-4-5-12(15-10-11)16-8-6-14-7-9-16;1-9-6-10(12(2,3)4)8-11(7-9)13-5;1-11(2,3)9-5-7-10(12-4)8-6-9;1-9-5-6-10(8-12-9)7-11(2,3)4;1-8-5-6-9(7-11-8)10(2,3)4;1-10(2,3)8-4-6-9(11)7-5-8;1-9(2,3)8-6-7(10)4-5-11-8;1-7(2,3)6-4-8-9-5-6;1-7(2,3)6-4-9-5-8-6/h4-5,10,14H,6-9H2,1-3H3;6-8H,1-5H3;5-8H,1-3H3;5-6,8H,7H2,1-4H3;5-7H,1-4H3;4-7,11H,1-3H3;4-6H,1-3H3,(H2,10,11);4-5H,1-3H3,(H,8,9);4-5H,1-3H3
InChIKeyRSLPMAOBQGUVOA-UHFFFAOYSA-N
XLogP23.09
TPSA168.24 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001435.21
LogP ≤ 523.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 1-tert-butyl-4-isocyanobenzene;1-tert-butyl-3-methoxy-5-methylbenzene;5-tert-butyl-2-methylpyridine;4-tert-butylphenol;4-tert-butyl-1H-pyrazole;2-tert-butylpyridin-4-amine;1-(5-tert-butyl-2-pyridinyl)piperazine;4-tert-butyl-1,3-thiazole;5-(2,2-dimethylpropyl)-2-methylpyridine with MolForge

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Related Compounds

5-tert-butyl-N,N-dimethylpyrazin-2-amine;2-tert-butyl-1H-inden-5-ol;1-tert-butyl-4-isocyanobenzene;1-tert-butyl-3-methoxy-5-methylbenzene;3-tert-butyl-6-methylpyridazine;5-tert-butyl-2-methylpyridine;4-tert-butylphenol;4-tert-butyl-1H-pyrazole;2-tert-butylpyridin-4-amine;4-tert-butyl-1,3-thiazole;5-(2,2-dimethylpropyl)-2-methylpyridine
CID 157913136
4-[2-(3-cyclopropyl-1H-pyrazol-5-yl)ethyl]-6-(2,3-dimethylphenyl)pyrimidin-2-amine;6-(2,3-dimethylphenyl)-4-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]pyrimidine-2,4-diamine;6-(2,3-dimethylphenyl)-4-N-[2-(5-methoxy-3H-indol-2-yl)ethyl]pyrimidine-2,4-diamine;6-(2,3-dimethylphenyl)-4-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]pyrimidine-2,4-diamine;4-(2,3-dimethylphenyl)-6-[2-(1-pyridin-2-ylpiperidin-3-yl)ethyl]pyrimidin-2-amine
CID 159016252
3-tert-butyl-5-isocyano-2-methylpyrazine;3-tert-butyl-5-(3-methoxyphenyl)-2-methylpyrazine;3-tert-butyl-2-methyl-5-(1-methylpyrazol-4-yl)pyrazine;3-tert-butyl-2-methyl-5-(4-propan-2-yloxyphenyl)pyrazine;4-(6-tert-butyl-5-methylpyrazin-2-yl)-2-methyl-1,3-thiazole;3-(6-tert-butyl-5-methylpyrazin-2-yl)phenol;4-(6-tert-butyl-5-methylpyrazin-2-yl)-1,3-thiazole;3-tert-butyl-2-methyl-5-(1H-pyrazol-4-yl)pyrazine;sulfur dioxide
CID 159289390
4-[2-(3-cyclopropyl-1H-pyrazol-5-yl)ethyl]-6-(2,3-dimethylphenyl)pyrimidin-2-amine;6-(2,3-dimethylphenyl)-4-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]pyrimidine-2,4-diamine;6-(2,3-dimethylphenyl)-4-N-[2-(5-methoxy-3H-indol-2-yl)ethyl]pyrimidine-2,4-diamine;6-(2,3-dimethylphenyl)-4-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]pyrimidine-2,4-diamine;4-(2,3-dimethylphenyl)-6-[2-(1-pyridin-2-ylpiperidin-3-yl)ethyl]pyrimidin-2-amine;4-(2,3-dimethylphenyl)-6-[2-(1-pyrimidin-2-ylpiperidin-3-yl)ethyl]pyrimidin-2-amine
CID 160313937

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-isocyanobenzene;1-tert-butyl-3-methoxy-5-methylbenzene;5-tert-butyl-2-methylpyridine;4-tert-butylphenol;4-tert-butyl-1H-pyrazole;2-tert-butylpyridin-4-amine;1-(5-tert-butyl-2-pyridinyl)piperazine;4-tert-butyl-1,3-thiazole;5-(2,2-dimethylpropyl)-2-methylpyridine?
The IUPAC name of 1-tert-butyl-4-isocyanobenzene;1-tert-butyl-3-methoxy-5-methylbenzene;5-tert-butyl-2-methylpyridine;4-tert-butylphenol;4-tert-butyl-1H-pyrazole;2-tert-butylpyridin-4-amine;1-(5-tert-butyl-2-pyridinyl)piperazine;4-tert-butyl-1,3-thiazole;5-(2,2-dimethylpropyl)-2-methylpyridine (CID 160715841) is 1-tert-butyl-4-isocyanobenzene;1-tert-butyl-3-methoxy-5-methylbenzene;5-tert-butyl-2-methylpyridine;4-tert-butylphenol;4-tert-butyl-1H-pyrazole;2-tert-butylpyridin-4-amine;1-(5-tert-butyl-2-pyridinyl)piperazine;4-tert-butyl-1,3-thiazole;5-(2,2-dimethylpropyl)-2-methylpyridine.
What is the SMILES notation for 1-tert-butyl-4-isocyanobenzene;1-tert-butyl-3-methoxy-5-methylbenzene;5-tert-butyl-2-methylpyridine;4-tert-butylphenol;4-tert-butyl-1H-pyrazole;2-tert-butylpyridin-4-amine;1-(5-tert-butyl-2-pyridinyl)piperazine;4-tert-butyl-1,3-thiazole;5-(2,2-dimethylpropyl)-2-methylpyridine?
The canonical SMILES for 1-tert-butyl-4-isocyanobenzene;1-tert-butyl-3-methoxy-5-methylbenzene;5-tert-butyl-2-methylpyridine;4-tert-butylphenol;4-tert-butyl-1H-pyrazole;2-tert-butylpyridin-4-amine;1-(5-tert-butyl-2-pyridinyl)piperazine;4-tert-butyl-1,3-thiazole;5-(2,2-dimethylpropyl)-2-methylpyridine is CC(C)(C)c1cc(N)ccn1.CC(C)(C)c1ccc(N2CCNCC2)nc1.CC(C)(C)c1ccc(O)cc1.CC(C)(C)c1cn[nH]c1.CC(C)(C)c1cscn1.COc1cc(C)cc(C(C)(C)C)c1.Cc1ccc(C(C)(C)C)cn1.Cc1ccc(CC(C)(C)C)cn1.[C-]#[N+]c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-tert-butyl-4-isocyanobenzene;1-tert-butyl-3-methoxy-5-methylbenzene;5-tert-butyl-2-methylpyridine;4-tert-butylphenol;4-tert-butyl-1H-pyrazole;2-tert-butylpyridin-4-amine;1-(5-tert-butyl-2-pyridinyl)piperazine;4-tert-butyl-1,3-thiazole;5-(2,2-dimethylpropyl)-2-methylpyridine?
The InChIKey is RSLPMAOBQGUVOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3.C12H18O.C11H13N.C11H17N.C10H15N.C10H14O.C9H14N2.C7H12N2.C7H11NS/c1-13(2,3)11-4-5-12(15-10-11)16-8-6-14-7-9-16;1-9-6-10(12(2,3)4)8-11(7-9)13-5;1-11(2,3)9-5-7-10(12-4)8-6-9;1-9-5-6-10(8-12-9)7-11(2,3)4;1-8-5-6-9(7-11-8)10(2,3)4;1-10(2,3)8-4-6-9(11)7-5-8;1-9(2,3)8-6-7(10)4-5-11-8;1-7(2,3)6-4-8-9-5-6;1-7(2,3)6-4-9-5-8-6/h4-5,10,14H,6-9H2,1-3H3;6-8H,1-5H3;5-8H,1-3H3;5-6,8H,7H2,1-4H3;5-7H,1-4H3;4-7,11H,1-3H3;4-6H,1-3H3,(H2,10,11);4-5H,1-3H3,(H,8,9);4-5H,1-3H3.
What are the key properties of 1-tert-butyl-4-isocyanobenzene;1-tert-butyl-3-methoxy-5-methylbenzene;5-tert-butyl-2-methylpyridine;4-tert-butylphenol;4-tert-butyl-1H-pyrazole;2-tert-butylpyridin-4-amine;1-(5-tert-butyl-2-pyridinyl)piperazine;4-tert-butyl-1,3-thiazole;5-(2,2-dimethylpropyl)-2-methylpyridine?
1-tert-butyl-4-isocyanobenzene;1-tert-butyl-3-methoxy-5-methylbenzene;5-tert-butyl-2-methylpyridine;4-tert-butylphenol;4-tert-butyl-1H-pyrazole;2-tert-butylpyridin-4-amine;1-(5-tert-butyl-2-pyridinyl)piperazine;4-tert-butyl-1,3-thiazole;5-(2,2-dimethylpropyl)-2-methylpyridine has a molecular weight of 1435.21 g/mol, XLogP of 23.09, 3 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-isocyanobenzene;1-tert-butyl-3-methoxy-5-methylbenzene;5-tert-butyl-2-methylpyridine;4-tert-butylphenol;4-tert-butyl-1H-pyrazole;2-tert-butylpyridin-4-amine;1-(5-tert-butyl-2-pyridinyl)piperazine;4-tert-butyl-1,3-thiazole;5-(2,2-dimethylpropyl)-2-methylpyridine is sourced from PubChem (CID 160715841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).