1-methyl-3-propan-2-ylbenzene;2-methyl-5-propan-2-ylpyridine;3-methyl-5-propan-2-ylpyridine;3-methylsulfonyl-5-propan-2-ylpyridine;propane;3-propan-2-yl-5-propan-2-yloxypyridine

C63H110N4O3S — CID 159211258

IUPAC1-methyl-3-propan-2-ylbenzene;2-methyl-5-propan-2-ylpyridine;3-methyl-5-propan-2-ylpyridine;3-methylsulfonyl-5-propan-2-ylpyridine;propane;3-propan-2-yl-5-propan-2-yloxypyridine
SMILESCC(C)Oc1cncc(C(C)C)c1.CC(C)c1cncc(S(C)(=O)=O)c1.CCC.CCC.CCC.CCC.CCC.Cc1ccc(C(C)C)cn1.Cc1cccc(C(C)C)c1.Cc1cncc(C(C)C)c1
InChIInChI=1S/C11H17NO.C10H14.C9H13NO2S.2C9H13N.5C3H8/c1-8(2)10-5-11(7-12-6-10)13-9(3)4;1-8(2)10-6-4-5-9(3)7-10;1-7(2)8-4-9(6-10-5-8)13(3,11)12;1-7(2)9-4-8(3)5-10-6-9;1-7(2)9-5-4-8(3)10-6-9;5*1-3-2/h5-9H,1-4H3;4-8H,1-3H3;4-7H,1-3H3;2*4-7H,1-3H3;5*3H2,1-2H3
InChIKeyKQNDKTKJRSZQFW-UHFFFAOYSA-N
MW1003.66 g/mol
LogP19.83
Rot. Bonds8

About 1-methyl-3-propan-2-ylbenzene;2-methyl-5-propan-2-ylpyridine;3-methyl-5-propan-2-ylpyridine;3-methylsulfonyl-5-propan-2-ylpyridine;propane;3-propan-2-yl-5-propan-2-yloxypyridine

1-methyl-3-propan-2-ylbenzene;2-methyl-5-propan-2-ylpyridine;3-methyl-5-propan-2-ylpyridine;3-methylsulfonyl-5-propan-2-ylpyridine;propane;3-propan-2-yl-5-propan-2-yloxypyridine (PubChem CID 159211258) has the molecular formula C63H110N4O3S and a molecular weight of 1003.66 g/mol. Its IUPAC name is 1-methyl-3-propan-2-ylbenzene;2-methyl-5-propan-2-ylpyridine;3-methyl-5-propan-2-ylpyridine;3-methylsulfonyl-5-propan-2-ylpyridine;propane;3-propan-2-yl-5-propan-2-yloxypyridine.

Molecular Properties

Compound Name1-methyl-3-propan-2-ylbenzene;2-methyl-5-propan-2-ylpyridine;3-methyl-5-propan-2-ylpyridine;3-methylsulfonyl-5-propan-2-ylpyridine;propane;3-propan-2-yl-5-propan-2-yloxypyridine
PubChem CID159211258
Molecular FormulaC63H110N4O3S
Molecular Weight1003.66 g/mol
Exact Mass1002.83
IUPAC Name1-methyl-3-propan-2-ylbenzene;2-methyl-5-propan-2-ylpyridine;3-methyl-5-propan-2-ylpyridine;3-methylsulfonyl-5-propan-2-ylpyridine;propane;3-propan-2-yl-5-propan-2-yloxypyridine
SMILESCC(C)Oc1cncc(C(C)C)c1.CC(C)c1cncc(S(C)(=O)=O)c1.CCC.CCC.CCC.CCC.CCC.Cc1ccc(C(C)C)cn1.Cc1cccc(C(C)C)c1.Cc1cncc(C(C)C)c1
InChIInChI=1S/C11H17NO.C10H14.C9H13NO2S.2C9H13N.5C3H8/c1-8(2)10-5-11(7-12-6-10)13-9(3)4;1-8(2)10-6-4-5-9(3)7-10;1-7(2)8-4-9(6-10-5-8)13(3,11)12;1-7(2)9-4-8(3)5-10-6-9;1-7(2)9-5-4-8(3)10-6-9;5*1-3-2/h5-9H,1-4H3;4-8H,1-3H3;4-7H,1-3H3;2*4-7H,1-3H3;5*3H2,1-2H3
InChIKeyKQNDKTKJRSZQFW-UHFFFAOYSA-N
XLogP19.83
TPSA94.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001003.66
LogP ≤ 519.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-methyl-3-propan-2-ylbenzene;2-methyl-5-propan-2-ylpyridine;3-methyl-5-propan-2-ylpyridine;3-methylsulfonyl-5-propan-2-ylpyridine;propane;3-propan-2-yl-5-propan-2-yloxypyridine with MolForge

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Related Compounds

N-methyl-1-(6-methyl-3-pyridinyl)-1-(3-methylsulfonylphenyl)methanamine
CID 115854901
(3-methylphenyl)-(6-methyl-3-pyridinyl)methanamine
CID 63156097
ethane;1-methyl-3-propan-2-ylbenzene
CID 142020139
N-[2-methylsulfonyl-1-(5-propan-2-yloxy-3-pyridinyl)ethyl]propan-1-amine
CID 105027295
[(5-methyl-3-pyridinyl)-(6-methyl-3-pyridinyl)methyl]hydrazine
CID 105305579
(3-ethoxyphenyl)-(6-methyl-3-pyridinyl)methanamine
CID 63156095
hydrogen peroxide;bis(1-methyl-3-propan-2-ylbenzene)
CID 172708535
benzene;ethane;1-methyl-3-propan-2-ylbenzene
CID 143383161
1-[bromo-(3-methylphenyl)methyl]-4-propan-2-yloxybenzene
CID 63441349
1-methyl-3-(3-propan-2-ylphenoxy)benzene
CID 70851605
cumene;ethane;1-ethoxypropane;2-methyl-5-propan-2-ylpyridine
CID 160646810
(3-iodophenyl)-(5-propan-2-yloxy-3-pyridinyl)methanol
CID 115829366

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-propan-2-ylbenzene;2-methyl-5-propan-2-ylpyridine;3-methyl-5-propan-2-ylpyridine;3-methylsulfonyl-5-propan-2-ylpyridine;propane;3-propan-2-yl-5-propan-2-yloxypyridine?
The IUPAC name of 1-methyl-3-propan-2-ylbenzene;2-methyl-5-propan-2-ylpyridine;3-methyl-5-propan-2-ylpyridine;3-methylsulfonyl-5-propan-2-ylpyridine;propane;3-propan-2-yl-5-propan-2-yloxypyridine (CID 159211258) is 1-methyl-3-propan-2-ylbenzene;2-methyl-5-propan-2-ylpyridine;3-methyl-5-propan-2-ylpyridine;3-methylsulfonyl-5-propan-2-ylpyridine;propane;3-propan-2-yl-5-propan-2-yloxypyridine.
What is the SMILES notation for 1-methyl-3-propan-2-ylbenzene;2-methyl-5-propan-2-ylpyridine;3-methyl-5-propan-2-ylpyridine;3-methylsulfonyl-5-propan-2-ylpyridine;propane;3-propan-2-yl-5-propan-2-yloxypyridine?
The canonical SMILES for 1-methyl-3-propan-2-ylbenzene;2-methyl-5-propan-2-ylpyridine;3-methyl-5-propan-2-ylpyridine;3-methylsulfonyl-5-propan-2-ylpyridine;propane;3-propan-2-yl-5-propan-2-yloxypyridine is CC(C)Oc1cncc(C(C)C)c1.CC(C)c1cncc(S(C)(=O)=O)c1.CCC.CCC.CCC.CCC.CCC.Cc1ccc(C(C)C)cn1.Cc1cccc(C(C)C)c1.Cc1cncc(C(C)C)c1.
What is the InChIKey of 1-methyl-3-propan-2-ylbenzene;2-methyl-5-propan-2-ylpyridine;3-methyl-5-propan-2-ylpyridine;3-methylsulfonyl-5-propan-2-ylpyridine;propane;3-propan-2-yl-5-propan-2-yloxypyridine?
The InChIKey is KQNDKTKJRSZQFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO.C10H14.C9H13NO2S.2C9H13N.5C3H8/c1-8(2)10-5-11(7-12-6-10)13-9(3)4;1-8(2)10-6-4-5-9(3)7-10;1-7(2)8-4-9(6-10-5-8)13(3,11)12;1-7(2)9-4-8(3)5-10-6-9;1-7(2)9-5-4-8(3)10-6-9;5*1-3-2/h5-9H,1-4H3;4-8H,1-3H3;4-7H,1-3H3;2*4-7H,1-3H3;5*3H2,1-2H3.
What are the key properties of 1-methyl-3-propan-2-ylbenzene;2-methyl-5-propan-2-ylpyridine;3-methyl-5-propan-2-ylpyridine;3-methylsulfonyl-5-propan-2-ylpyridine;propane;3-propan-2-yl-5-propan-2-yloxypyridine?
1-methyl-3-propan-2-ylbenzene;2-methyl-5-propan-2-ylpyridine;3-methyl-5-propan-2-ylpyridine;3-methylsulfonyl-5-propan-2-ylpyridine;propane;3-propan-2-yl-5-propan-2-yloxypyridine has a molecular weight of 1003.66 g/mol, XLogP of 19.83, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-propan-2-ylbenzene;2-methyl-5-propan-2-ylpyridine;3-methyl-5-propan-2-ylpyridine;3-methylsulfonyl-5-propan-2-ylpyridine;propane;3-propan-2-yl-5-propan-2-yloxypyridine is sourced from PubChem (CID 159211258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).