3-propan-2-yl-7-propyl-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole

C13H23NO — CID 91524676

IUPAC3-propan-2-yl-7-propyl-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole
SMILESCCCC1CCCC2C(C(C)C)=NOC12
InChIInChI=1S/C13H23NO/c1-4-6-10-7-5-8-11-12(9(2)3)14-15-13(10)11/h9-11,13H,4-8H2,1-3H3
InChIKeyUWEPPXHUNZIRJB-UHFFFAOYSA-N
MW209.33 g/mol
LogP3.61
Rot. Bonds3

About 3-propan-2-yl-7-propyl-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole

3-propan-2-yl-7-propyl-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole (PubChem CID 91524676) has the molecular formula C13H23NO and a molecular weight of 209.33 g/mol. Its IUPAC name is 3-propan-2-yl-7-propyl-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole.

Molecular Properties

Compound Name3-propan-2-yl-7-propyl-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole
PubChem CID91524676
Molecular FormulaC13H23NO
Molecular Weight209.33 g/mol
Exact Mass209.18
IUPAC Name3-propan-2-yl-7-propyl-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole
SMILESCCCC1CCCC2C(C(C)C)=NOC12
InChIInChI=1S/C13H23NO/c1-4-6-10-7-5-8-11-12(9(2)3)14-15-13(10)11/h9-11,13H,4-8H2,1-3H3
InChIKeyUWEPPXHUNZIRJB-UHFFFAOYSA-N
XLogP3.61
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.33
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-propan-2-yl-7-propyl-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-7-propyl-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole?
The IUPAC name of 3-propan-2-yl-7-propyl-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole (CID 91524676) is 3-propan-2-yl-7-propyl-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole.
What is the SMILES notation for 3-propan-2-yl-7-propyl-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole?
The canonical SMILES for 3-propan-2-yl-7-propyl-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole is CCCC1CCCC2C(C(C)C)=NOC12.
What is the InChIKey of 3-propan-2-yl-7-propyl-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole?
The InChIKey is UWEPPXHUNZIRJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO/c1-4-6-10-7-5-8-11-12(9(2)3)14-15-13(10)11/h9-11,13H,4-8H2,1-3H3.
What are the key properties of 3-propan-2-yl-7-propyl-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole?
3-propan-2-yl-7-propyl-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole has a molecular weight of 209.33 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-7-propyl-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole is sourced from PubChem (CID 91524676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).