7-tert-butyl-2-methyl-3,4,4a,10a-tetrahydro-1H-[1,4]benzodioxino[3,2-c]pyridine

C16H23NO2 — CID 171729661

IUPAC7-tert-butyl-2-methyl-3,4,4a,10a-tetrahydro-1H-[1,4]benzodioxino[3,2-c]pyridine
SMILESCN1CCC2Oc3cc(C(C)(C)C)ccc3OC2C1
InChIInChI=1S/C16H23NO2/c1-16(2,3)11-5-6-12-14(9-11)18-13-7-8-17(4)10-15(13)19-12/h5-6,9,13,15H,7-8,10H2,1-4H3
InChIKeyNOZNHRHTHLURHW-UHFFFAOYSA-N
MW261.37 g/mol
LogP2.83
Rot. Bonds

About 7-tert-butyl-2-methyl-3,4,4a,10a-tetrahydro-1H-[1,4]benzodioxino[3,2-c]pyridine

7-tert-butyl-2-methyl-3,4,4a,10a-tetrahydro-1H-[1,4]benzodioxino[3,2-c]pyridine (PubChem CID 171729661) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is 7-tert-butyl-2-methyl-3,4,4a,10a-tetrahydro-1H-[1,4]benzodioxino[3,2-c]pyridine.

Molecular Properties

Compound Name7-tert-butyl-2-methyl-3,4,4a,10a-tetrahydro-1H-[1,4]benzodioxino[3,2-c]pyridine
PubChem CID171729661
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name7-tert-butyl-2-methyl-3,4,4a,10a-tetrahydro-1H-[1,4]benzodioxino[3,2-c]pyridine
SMILESCN1CCC2Oc3cc(C(C)(C)C)ccc3OC2C1
InChIInChI=1S/C16H23NO2/c1-16(2,3)11-5-6-12-14(9-11)18-13-7-8-17(4)10-15(13)19-12/h5-6,9,13,15H,7-8,10H2,1-4H3
InChIKeyNOZNHRHTHLURHW-UHFFFAOYSA-N
XLogP2.83
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-2-methyl-3,4,4a,10a-tetrahydro-1H-[1,4]benzodioxino[3,2-c]pyridine?
The IUPAC name of 7-tert-butyl-2-methyl-3,4,4a,10a-tetrahydro-1H-[1,4]benzodioxino[3,2-c]pyridine (CID 171729661) is 7-tert-butyl-2-methyl-3,4,4a,10a-tetrahydro-1H-[1,4]benzodioxino[3,2-c]pyridine.
What is the SMILES notation for 7-tert-butyl-2-methyl-3,4,4a,10a-tetrahydro-1H-[1,4]benzodioxino[3,2-c]pyridine?
The canonical SMILES for 7-tert-butyl-2-methyl-3,4,4a,10a-tetrahydro-1H-[1,4]benzodioxino[3,2-c]pyridine is CN1CCC2Oc3cc(C(C)(C)C)ccc3OC2C1.
What is the InChIKey of 7-tert-butyl-2-methyl-3,4,4a,10a-tetrahydro-1H-[1,4]benzodioxino[3,2-c]pyridine?
The InChIKey is NOZNHRHTHLURHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-16(2,3)11-5-6-12-14(9-11)18-13-7-8-17(4)10-15(13)19-12/h5-6,9,13,15H,7-8,10H2,1-4H3.
What are the key properties of 7-tert-butyl-2-methyl-3,4,4a,10a-tetrahydro-1H-[1,4]benzodioxino[3,2-c]pyridine?
7-tert-butyl-2-methyl-3,4,4a,10a-tetrahydro-1H-[1,4]benzodioxino[3,2-c]pyridine has a molecular weight of 261.37 g/mol, XLogP of 2.83, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-2-methyl-3,4,4a,10a-tetrahydro-1H-[1,4]benzodioxino[3,2-c]pyridine is sourced from PubChem (CID 171729661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).