1-methoxy-2-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;4-(3-propan-2-ylphenyl)pyridine

C54H71NO2 — CID 158741701

IUPAC1-methoxy-2-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;4-(3-propan-2-ylphenyl)pyridine
SMILESCC(C)c1cccc(-c2ccncc2)c1.COc1ccc(C(C)C)cc1.COc1ccccc1C(C)C.Cc1ccc(C(C)C)cc1.Cc1ccccc1C(C)C
InChIInChI=1S/C14H15N.2C10H14O.2C10H14/c1-11(2)13-4-3-5-14(10-13)12-6-8-15-9-7-12;1-8(2)9-4-6-10(11-3)7-5-9;1-8(2)9-6-4-5-7-10(9)11-3;1-8(2)10-6-4-9(3)5-7-10;1-8(2)10-7-5-4-6-9(10)3/h3-11H,1-2H3;2*4-8H,1-3H3;2*4-8H,1-3H3
InChIKeyIMJKUIYRJTZRLF-UHFFFAOYSA-N
MW766.17 g/mol
LogP15.75
Rot. Bonds8

About 1-methoxy-2-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;4-(3-propan-2-ylphenyl)pyridine

1-methoxy-2-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;4-(3-propan-2-ylphenyl)pyridine (PubChem CID 158741701) has the molecular formula C54H71NO2 and a molecular weight of 766.17 g/mol. Its IUPAC name is 1-methoxy-2-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;4-(3-propan-2-ylphenyl)pyridine.

Molecular Properties

Compound Name1-methoxy-2-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;4-(3-propan-2-ylphenyl)pyridine
PubChem CID158741701
Molecular FormulaC54H71NO2
Molecular Weight766.17 g/mol
Exact Mass765.55
IUPAC Name1-methoxy-2-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;4-(3-propan-2-ylphenyl)pyridine
SMILESCC(C)c1cccc(-c2ccncc2)c1.COc1ccc(C(C)C)cc1.COc1ccccc1C(C)C.Cc1ccc(C(C)C)cc1.Cc1ccccc1C(C)C
InChIInChI=1S/C14H15N.2C10H14O.2C10H14/c1-11(2)13-4-3-5-14(10-13)12-6-8-15-9-7-12;1-8(2)9-4-6-10(11-3)7-5-9;1-8(2)9-6-4-5-7-10(9)11-3;1-8(2)10-6-4-9(3)5-7-10;1-8(2)10-7-5-4-6-9(10)3/h3-11H,1-2H3;2*4-8H,1-3H3;2*4-8H,1-3H3
InChIKeyIMJKUIYRJTZRLF-UHFFFAOYSA-N
XLogP15.75
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.17
LogP ≤ 515.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methoxy-2-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;4-(3-propan-2-ylphenyl)pyridine?
The IUPAC name of 1-methoxy-2-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;4-(3-propan-2-ylphenyl)pyridine (CID 158741701) is 1-methoxy-2-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;4-(3-propan-2-ylphenyl)pyridine.
What is the SMILES notation for 1-methoxy-2-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;4-(3-propan-2-ylphenyl)pyridine?
The canonical SMILES for 1-methoxy-2-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;4-(3-propan-2-ylphenyl)pyridine is CC(C)c1cccc(-c2ccncc2)c1.COc1ccc(C(C)C)cc1.COc1ccccc1C(C)C.Cc1ccc(C(C)C)cc1.Cc1ccccc1C(C)C.
What is the InChIKey of 1-methoxy-2-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;4-(3-propan-2-ylphenyl)pyridine?
The InChIKey is IMJKUIYRJTZRLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N.2C10H14O.2C10H14/c1-11(2)13-4-3-5-14(10-13)12-6-8-15-9-7-12;1-8(2)9-4-6-10(11-3)7-5-9;1-8(2)9-6-4-5-7-10(9)11-3;1-8(2)10-6-4-9(3)5-7-10;1-8(2)10-7-5-4-6-9(10)3/h3-11H,1-2H3;2*4-8H,1-3H3;2*4-8H,1-3H3.
What are the key properties of 1-methoxy-2-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;4-(3-propan-2-ylphenyl)pyridine?
1-methoxy-2-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;4-(3-propan-2-ylphenyl)pyridine has a molecular weight of 766.17 g/mol, XLogP of 15.75, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-2-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;4-(3-propan-2-ylphenyl)pyridine is sourced from PubChem (CID 158741701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).