4-propan-2-yl-1,3-benzodioxole;5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;7-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;8-propan-2-yl-3,4-dihydro-2H-chromene;6-propan-2-yl-1,2-dihydroquinoline

C77H99N3O9 — CID 159875991

About 4-propan-2-yl-1,3-benzodioxole;5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;7-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;8-propan-2-yl-3,4-dihydro-2H-chromene;6-propan-2-yl-1,2-dihydroquinoline

4-propan-2-yl-1,3-benzodioxole;5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;7-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;8-propan-2-yl-3,4-dihydro-2H-chromene;6-propan-2-yl-1,2-dihydroquinoline (PubChem CID 159875991) has the molecular formula C77H99N3O9 and a molecular weight of 1210.65 g/mol. Its IUPAC name is 4-propan-2-yl-1,3-benzodioxole;5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;7-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;8-propan-2-yl-3,4-dihydro-2H-chromene;6-propan-2-yl-1,2-dihydroquinoline.

Molecular Properties

• Compound Name: 4-propan-2-yl-1,3-benzodioxole;5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;7-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;8-propan-2-yl-3,4-dihydro-2H-chromene;6-propan-2-yl-1,2-dihydroquinoline
• PubChem CID: 159875991
• Molecular Formula: C77H99N3O9
• Molecular Weight: 1210.65 g/mol
• Exact Mass: 1209.74
• IUPAC Name: 4-propan-2-yl-1,3-benzodioxole;5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;7-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;8-propan-2-yl-3,4-dihydro-2H-chromene;6-propan-2-yl-1,2-dihydroquinoline
• SMILES: CC(C)c1ccc2c(c1)C=CCN2.CC(C)c1ccc2c(c1)NCCO2.CC(C)c1ccc2c(c1)OCCN2.CC(C)c1ccc2c(c1)OCCO2.CC(C)c1ccc2c(c1)OCO2.CC(C)c1cccc2c1OCCC2.CC(C)c1cccc2c1OCO2
• InChI: InChI=1S/C12H15N.C12H16O.2C11H15NO.C11H14O2.2C10H12O2/c1-9(2)10-5-6-12-11(8-10)4-3-7-13-12;1-9(2)11-7-3-5-10-6-4-8-13-12(10)11;1-8(2)9-3-4-11-10(7-9)12-5-6-13-11;2*1-8(2)9-3-4-10-11(7-9)13-6-5-12-10;1-7(2)8-3-4-9-10(5-8)12-6-11-9;1-7(2)8-4-3-5-9-10(8)12-6-11-9/h3-6,8-9,13H,7H2,1-2H3;3,5,7,9H,4,6,8H2,1-2H3;2*3-4,7-8,12H,5-6H2,1-2H3;3-4,7-8H,5-6H2,1-2H3;2*3-5,7H,6H2,1-2H3
• InChIKey: NSXKDHHFHNTSPZ-UHFFFAOYSA-N
• XLogP: 19.27
• TPSA: 119.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1210.65
LogP ≤ 5	19.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yl-1,3-benzodioxole;5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;7-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;8-propan-2-yl-3,4-dihydro-2H-chromene;6-propan-2-yl-1,2-dihydroquinoline?

The IUPAC name of 4-propan-2-yl-1,3-benzodioxole;5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;7-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;8-propan-2-yl-3,4-dihydro-2H-chromene;6-propan-2-yl-1,2-dihydroquinoline (CID 159875991) is 4-propan-2-yl-1,3-benzodioxole;5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;7-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;8-propan-2-yl-3,4-dihydro-2H-chromene;6-propan-2-yl-1,2-dihydroquinoline.

What is the SMILES notation for 4-propan-2-yl-1,3-benzodioxole;5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;7-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;8-propan-2-yl-3,4-dihydro-2H-chromene;6-propan-2-yl-1,2-dihydroquinoline?

The canonical SMILES for 4-propan-2-yl-1,3-benzodioxole;5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;7-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;8-propan-2-yl-3,4-dihydro-2H-chromene;6-propan-2-yl-1,2-dihydroquinoline is CC(C)c1ccc2c(c1)C=CCN2.CC(C)c1ccc2c(c1)NCCO2.CC(C)c1ccc2c(c1)OCCN2.CC(C)c1ccc2c(c1)OCCO2.CC(C)c1ccc2c(c1)OCO2.CC(C)c1cccc2c1OCCC2.CC(C)c1cccc2c1OCO2.

What is the InChIKey of 4-propan-2-yl-1,3-benzodioxole;5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;7-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;8-propan-2-yl-3,4-dihydro-2H-chromene;6-propan-2-yl-1,2-dihydroquinoline?

The InChIKey is NSXKDHHFHNTSPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N.C12H16O.2C11H15NO.C11H14O2.2C10H12O2/c1-9(2)10-5-6-12-11(8-10)4-3-7-13-12;1-9(2)11-7-3-5-10-6-4-8-13-12(10)11;1-8(2)9-3-4-11-10(7-9)12-5-6-13-11;2*1-8(2)9-3-4-10-11(7-9)13-6-5-12-10;1-7(2)8-3-4-9-10(5-8)12-6-11-9;1-7(2)8-4-3-5-9-10(8)12-6-11-9/h3-6,8-9,13H,7H2,1-2H3;3,5,7,9H,4,6,8H2,1-2H3;2*3-4,7-8,12H,5-6H2,1-2H3;3-4,7-8H,5-6H2,1-2H3;2*3-5,7H,6H2,1-2H3.

What are the key properties of 4-propan-2-yl-1,3-benzodioxole;5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;7-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;8-propan-2-yl-3,4-dihydro-2H-chromene;6-propan-2-yl-1,2-dihydroquinoline?

4-propan-2-yl-1,3-benzodioxole;5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;7-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;8-propan-2-yl-3,4-dihydro-2H-chromene;6-propan-2-yl-1,2-dihydroquinoline has a molecular weight of 1210.65 g/mol, XLogP of 19.27, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-propan-2-yl-1,3-benzodioxole;5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;7-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;8-propan-2-yl-3,4-dihydro-2H-chromene;6-propan-2-yl-1,2-dihydroquinoline is sourced from PubChem (CID 159875991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).