4-(3-methylbutyl)-2-(oxolan-2-yl)-1,3-benzoxazole

C16H21NO2 — CID 54362320

IUPAC4-(3-methylbutyl)-2-(oxolan-2-yl)-1,3-benzoxazole
SMILESCC(C)CCc1cccc2oc(C3CCCO3)nc12
InChIInChI=1S/C16H21NO2/c1-11(2)8-9-12-5-3-6-13-15(12)17-16(19-13)14-7-4-10-18-14/h3,5-6,11,14H,4,7-10H2,1-2H3
InChIKeyGGROSPWXYCLAMZ-UHFFFAOYSA-N
MW259.35 g/mol
LogP4.27
Rot. Bonds4

About 4-(3-methylbutyl)-2-(oxolan-2-yl)-1,3-benzoxazole

4-(3-methylbutyl)-2-(oxolan-2-yl)-1,3-benzoxazole (PubChem CID 54362320) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is 4-(3-methylbutyl)-2-(oxolan-2-yl)-1,3-benzoxazole.

Molecular Properties

Compound Name4-(3-methylbutyl)-2-(oxolan-2-yl)-1,3-benzoxazole
PubChem CID54362320
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name4-(3-methylbutyl)-2-(oxolan-2-yl)-1,3-benzoxazole
SMILESCC(C)CCc1cccc2oc(C3CCCO3)nc12
InChIInChI=1S/C16H21NO2/c1-11(2)8-9-12-5-3-6-13-15(12)17-16(19-13)14-7-4-10-18-14/h3,5-6,11,14H,4,7-10H2,1-2H3
InChIKeyGGROSPWXYCLAMZ-UHFFFAOYSA-N
XLogP4.27
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(oxolan-2-yl)-4-piperazin-1-yl-1,3-benzoxazole
CID 82346417
2-[(2R)-oxolan-2-yl]-1,3-benzoxazole
CID 122232513
[2-(oxolan-2-yl)-1,3-benzoxazol-5-yl]methanol
CID 82357843
2-N-(3-methylbutyl)-6-N-(oxolan-2-ylmethyl)pyridine-2,6-dicarboxamide
CID 109096180
2-(2-methylpropyl)-6-[(2R)-oxan-2-yl]pyridine
CID 159971085
N-[[2-(oxolan-2-yl)-1,3-benzoxazol-5-yl]methyl]ethanamine
CID 82357724
[2-(oxolan-2-yl)phenyl]methanol
CID 156806092
3-(2-methyl-1,3-benzoxazol-4-yl)propan-1-ol
CID 117282271
2-[4-methyl-2-(oxolan-2-yl)-1,3-oxazol-5-yl]acetic acid
CID 115027230
2-piperidin-2-yl-1,3-benzoxazol-4-amine
CID 83949115
2-(oxan-2-yl)-[1,3]oxazolo[4,5-b]pyridine-5-carboxylic acid
CID 114218201
N-methyl-1-[2-(oxan-2-yl)-1,3-oxazol-5-yl]ethanamine
CID 115085884

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylbutyl)-2-(oxolan-2-yl)-1,3-benzoxazole?
The IUPAC name of 4-(3-methylbutyl)-2-(oxolan-2-yl)-1,3-benzoxazole (CID 54362320) is 4-(3-methylbutyl)-2-(oxolan-2-yl)-1,3-benzoxazole.
What is the SMILES notation for 4-(3-methylbutyl)-2-(oxolan-2-yl)-1,3-benzoxazole?
The canonical SMILES for 4-(3-methylbutyl)-2-(oxolan-2-yl)-1,3-benzoxazole is CC(C)CCc1cccc2oc(C3CCCO3)nc12.
What is the InChIKey of 4-(3-methylbutyl)-2-(oxolan-2-yl)-1,3-benzoxazole?
The InChIKey is GGROSPWXYCLAMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-11(2)8-9-12-5-3-6-13-15(12)17-16(19-13)14-7-4-10-18-14/h3,5-6,11,14H,4,7-10H2,1-2H3.
What are the key properties of 4-(3-methylbutyl)-2-(oxolan-2-yl)-1,3-benzoxazole?
4-(3-methylbutyl)-2-(oxolan-2-yl)-1,3-benzoxazole has a molecular weight of 259.35 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylbutyl)-2-(oxolan-2-yl)-1,3-benzoxazole is sourced from PubChem (CID 54362320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).