3-propyl-3a,4,5,9b-tetrahydro-2H-benzo[g][1,3]benzoxazole

C14H19NO — CID 57312887

IUPAC3-propyl-3a,4,5,9b-tetrahydro-2H-benzo[g][1,3]benzoxazole
SMILESCCCN1COC2c3ccccc3CCC21
InChIInChI=1S/C14H19NO/c1-2-9-15-10-16-14-12-6-4-3-5-11(12)7-8-13(14)15/h3-6,13-14H,2,7-10H2,1H3
InChIKeyVIQDZBPDHVTVTA-UHFFFAOYSA-N
MW217.31 g/mol
LogP2.74
Rot. Bonds2

About 3-propyl-3a,4,5,9b-tetrahydro-2H-benzo[g][1,3]benzoxazole

3-propyl-3a,4,5,9b-tetrahydro-2H-benzo[g][1,3]benzoxazole (PubChem CID 57312887) has the molecular formula C14H19NO and a molecular weight of 217.31 g/mol. Its IUPAC name is 3-propyl-3a,4,5,9b-tetrahydro-2H-benzo[g][1,3]benzoxazole.

Molecular Properties

Compound Name3-propyl-3a,4,5,9b-tetrahydro-2H-benzo[g][1,3]benzoxazole
PubChem CID57312887
Molecular FormulaC14H19NO
Molecular Weight217.31 g/mol
Exact Mass217.15
IUPAC Name3-propyl-3a,4,5,9b-tetrahydro-2H-benzo[g][1,3]benzoxazole
SMILESCCCN1COC2c3ccccc3CCC21
InChIInChI=1S/C14H19NO/c1-2-9-15-10-16-14-12-6-4-3-5-11(12)7-8-13(14)15/h3-6,13-14H,2,7-10H2,1H3
InChIKeyVIQDZBPDHVTVTA-UHFFFAOYSA-N
XLogP2.74
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-propyl-3a,4,5,9b-tetrahydro-2H-benzo[g][1,3]benzoxazole?
The IUPAC name of 3-propyl-3a,4,5,9b-tetrahydro-2H-benzo[g][1,3]benzoxazole (CID 57312887) is 3-propyl-3a,4,5,9b-tetrahydro-2H-benzo[g][1,3]benzoxazole.
What is the SMILES notation for 3-propyl-3a,4,5,9b-tetrahydro-2H-benzo[g][1,3]benzoxazole?
The canonical SMILES for 3-propyl-3a,4,5,9b-tetrahydro-2H-benzo[g][1,3]benzoxazole is CCCN1COC2c3ccccc3CCC21.
What is the InChIKey of 3-propyl-3a,4,5,9b-tetrahydro-2H-benzo[g][1,3]benzoxazole?
The InChIKey is VIQDZBPDHVTVTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO/c1-2-9-15-10-16-14-12-6-4-3-5-11(12)7-8-13(14)15/h3-6,13-14H,2,7-10H2,1H3.
What are the key properties of 3-propyl-3a,4,5,9b-tetrahydro-2H-benzo[g][1,3]benzoxazole?
3-propyl-3a,4,5,9b-tetrahydro-2H-benzo[g][1,3]benzoxazole has a molecular weight of 217.31 g/mol, XLogP of 2.74, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propyl-3a,4,5,9b-tetrahydro-2H-benzo[g][1,3]benzoxazole is sourced from PubChem (CID 57312887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).