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

C10H19NO — CID 164705933

IUPAC2-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzoxazole
SMILESCC(C)C1NC2CCCCC2O1
InChIInChI=1S/C10H19NO/c1-7(2)10-11-8-5-3-4-6-9(8)12-10/h7-11H,3-6H2,1-2H3
InChIKeyNBATYIWWTYHENV-UHFFFAOYSA-N
MW169.27 g/mol
LogP1.90
Rot. Bonds1

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

2-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzoxazole (PubChem CID 164705933) has the molecular formula C10H19NO and a molecular weight of 169.27 g/mol. Its IUPAC name is 2-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzoxazole.

Molecular Properties

Compound Name2-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzoxazole
PubChem CID164705933
Molecular FormulaC10H19NO
Molecular Weight169.27 g/mol
Exact Mass169.15
IUPAC Name2-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzoxazole
SMILESCC(C)C1NC2CCCCC2O1
InChIInChI=1S/C10H19NO/c1-7(2)10-11-8-5-3-4-6-9(8)12-10/h7-11H,3-6H2,1-2H3
InChIKeyNBATYIWWTYHENV-UHFFFAOYSA-N
XLogP1.90
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.27
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzoxazole?
The IUPAC name of 2-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzoxazole (CID 164705933) is 2-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzoxazole.
What is the SMILES notation for 2-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzoxazole?
The canonical SMILES for 2-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzoxazole is CC(C)C1NC2CCCCC2O1.
What is the InChIKey of 2-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzoxazole?
The InChIKey is NBATYIWWTYHENV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO/c1-7(2)10-11-8-5-3-4-6-9(8)12-10/h7-11H,3-6H2,1-2H3.
What are the key properties of 2-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzoxazole?
2-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzoxazole has a molecular weight of 169.27 g/mol, XLogP of 1.90, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzoxazole is sourced from PubChem (CID 164705933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).