2-(3-methylbutyl)-5-pyridin-4-yl-1,3-benzoxazole

C17H18N2O — CID 118864102

IUPAC2-(3-methylbutyl)-5-pyridin-4-yl-1,3-benzoxazole
SMILESCC(C)CCc1nc2cc(-c3ccncc3)ccc2o1
InChIInChI=1S/C17H18N2O/c1-12(2)3-6-17-19-15-11-14(4-5-16(15)20-17)13-7-9-18-10-8-13/h4-5,7-12H,3,6H2,1-2H3
InChIKeyFTCPBHYPFDWEIL-UHFFFAOYSA-N
MW266.34 g/mol
LogP4.48
Rot. Bonds4

About 2-(3-methylbutyl)-5-pyridin-4-yl-1,3-benzoxazole

2-(3-methylbutyl)-5-pyridin-4-yl-1,3-benzoxazole (PubChem CID 118864102) has the molecular formula C17H18N2O and a molecular weight of 266.34 g/mol. Its IUPAC name is 2-(3-methylbutyl)-5-pyridin-4-yl-1,3-benzoxazole.

Molecular Properties

Compound Name2-(3-methylbutyl)-5-pyridin-4-yl-1,3-benzoxazole
PubChem CID118864102
Molecular FormulaC17H18N2O
Molecular Weight266.34 g/mol
Exact Mass266.14
IUPAC Name2-(3-methylbutyl)-5-pyridin-4-yl-1,3-benzoxazole
SMILESCC(C)CCc1nc2cc(-c3ccncc3)ccc2o1
InChIInChI=1S/C17H18N2O/c1-12(2)3-6-17-19-15-11-14(4-5-16(15)20-17)13-7-9-18-10-8-13/h4-5,7-12H,3,6H2,1-2H3
InChIKeyFTCPBHYPFDWEIL-UHFFFAOYSA-N
XLogP4.48
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutyl)-5-pyridin-4-yl-1,3-benzoxazole?
The IUPAC name of 2-(3-methylbutyl)-5-pyridin-4-yl-1,3-benzoxazole (CID 118864102) is 2-(3-methylbutyl)-5-pyridin-4-yl-1,3-benzoxazole.
What is the SMILES notation for 2-(3-methylbutyl)-5-pyridin-4-yl-1,3-benzoxazole?
The canonical SMILES for 2-(3-methylbutyl)-5-pyridin-4-yl-1,3-benzoxazole is CC(C)CCc1nc2cc(-c3ccncc3)ccc2o1.
What is the InChIKey of 2-(3-methylbutyl)-5-pyridin-4-yl-1,3-benzoxazole?
The InChIKey is FTCPBHYPFDWEIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O/c1-12(2)3-6-17-19-15-11-14(4-5-16(15)20-17)13-7-9-18-10-8-13/h4-5,7-12H,3,6H2,1-2H3.
What are the key properties of 2-(3-methylbutyl)-5-pyridin-4-yl-1,3-benzoxazole?
2-(3-methylbutyl)-5-pyridin-4-yl-1,3-benzoxazole has a molecular weight of 266.34 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutyl)-5-pyridin-4-yl-1,3-benzoxazole is sourced from PubChem (CID 118864102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).