4-(3-methylbutyl)-1,3-benzoxazole

C12H15NO — CID 91502984

IUPAC4-(3-methylbutyl)-1,3-benzoxazole
SMILESCC(C)CCc1cccc2ocnc12
InChIInChI=1S/C12H15NO/c1-9(2)6-7-10-4-3-5-11-12(10)13-8-14-11/h3-5,8-9H,6-7H2,1-2H3
InChIKeyJJAJQIDINYZVGA-UHFFFAOYSA-N
MW189.26 g/mol
LogP3.42
Rot. Bonds3

About 4-(3-methylbutyl)-1,3-benzoxazole

4-(3-methylbutyl)-1,3-benzoxazole (PubChem CID 91502984) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is 4-(3-methylbutyl)-1,3-benzoxazole.

Molecular Properties

Compound Name4-(3-methylbutyl)-1,3-benzoxazole
PubChem CID91502984
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC Name4-(3-methylbutyl)-1,3-benzoxazole
SMILESCC(C)CCc1cccc2ocnc12
InChIInChI=1S/C12H15NO/c1-9(2)6-7-10-4-3-5-11-12(10)13-8-14-11/h3-5,8-9H,6-7H2,1-2H3
InChIKeyJJAJQIDINYZVGA-UHFFFAOYSA-N
XLogP3.42
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methylbutyl)-1,3-benzoxazole?
The IUPAC name of 4-(3-methylbutyl)-1,3-benzoxazole (CID 91502984) is 4-(3-methylbutyl)-1,3-benzoxazole.
What is the SMILES notation for 4-(3-methylbutyl)-1,3-benzoxazole?
The canonical SMILES for 4-(3-methylbutyl)-1,3-benzoxazole is CC(C)CCc1cccc2ocnc12.
What is the InChIKey of 4-(3-methylbutyl)-1,3-benzoxazole?
The InChIKey is JJAJQIDINYZVGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO/c1-9(2)6-7-10-4-3-5-11-12(10)13-8-14-11/h3-5,8-9H,6-7H2,1-2H3.
What are the key properties of 4-(3-methylbutyl)-1,3-benzoxazole?
4-(3-methylbutyl)-1,3-benzoxazole has a molecular weight of 189.26 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylbutyl)-1,3-benzoxazole is sourced from PubChem (CID 91502984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).