6-(azetidin-3-ylmethyl)-1,3-benzoxazole

C11H12N2O — CID 116925337

IUPAC6-(azetidin-3-ylmethyl)-1,3-benzoxazole
SMILESc1nc2ccc(CC3CNC3)cc2o1
InChIInChI=1S/C11H12N2O/c1-2-10-11(14-7-13-10)4-8(1)3-9-5-12-6-9/h1-2,4,7,9,12H,3,5-6H2
InChIKeyXFTLPFIQRJMOBC-UHFFFAOYSA-N
MW188.23 g/mol
LogP1.59
Rot. Bonds2

About 6-(azetidin-3-ylmethyl)-1,3-benzoxazole

6-(azetidin-3-ylmethyl)-1,3-benzoxazole (PubChem CID 116925337) has the molecular formula C11H12N2O and a molecular weight of 188.23 g/mol. Its IUPAC name is 6-(azetidin-3-ylmethyl)-1,3-benzoxazole.

Molecular Properties

Compound Name6-(azetidin-3-ylmethyl)-1,3-benzoxazole
PubChem CID116925337
Molecular FormulaC11H12N2O
Molecular Weight188.23 g/mol
Exact Mass188.09
IUPAC Name6-(azetidin-3-ylmethyl)-1,3-benzoxazole
SMILESc1nc2ccc(CC3CNC3)cc2o1
InChIInChI=1S/C11H12N2O/c1-2-10-11(14-7-13-10)4-8(1)3-9-5-12-6-9/h1-2,4,7,9,12H,3,5-6H2
InChIKeyXFTLPFIQRJMOBC-UHFFFAOYSA-N
XLogP1.59
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(1,3-benzoxazol-6-ylmethyl)-N-methylcyclohexan-1-amine
CID 116926361
N-[2-(1,3-benzoxazol-6-yl)ethyl]-2-pyrrolidin-3-ylethanamine
CID 115210874
N-(azetidin-3-ylmethyl)-N-methyl-1,3-benzoxazol-6-amine
CID 115207431
1,3-benzoxazol-6-ylmethanamine
CID 55219292
N-(azetidin-3-ylmethyl)-2-(1,3-benzoxazol-6-yl)-2-methylpropan-1-amine
CID 115208013
N-[2-(1,3-benzoxazol-6-yl)ethyl]-N-methylpiperidin-4-amine
CID 115118528
5-(azetidin-3-ylmethoxy)-1,3-benzoxazole
CID 84672193
N-(piperidin-3-ylmethyl)-1,3-benzoxazol-6-amine
CID 115209518
3-[[2-(1,3-benzoxazol-6-yl)ethylamino]methyl]cyclobutan-1-amine
CID 115214300
6-(piperidin-4-ylmethoxy)-1,3-benzoxazole
CID 84695642
5-(pyrrolidin-2-ylmethyl)-1,3-benzoxazole
CID 82279461
(1,3-benzoxazol-6-ylmethylamino)methanol
CID 115229031

Frequently Asked Questions

What is the IUPAC name of 6-(azetidin-3-ylmethyl)-1,3-benzoxazole?
The IUPAC name of 6-(azetidin-3-ylmethyl)-1,3-benzoxazole (CID 116925337) is 6-(azetidin-3-ylmethyl)-1,3-benzoxazole.
What is the SMILES notation for 6-(azetidin-3-ylmethyl)-1,3-benzoxazole?
The canonical SMILES for 6-(azetidin-3-ylmethyl)-1,3-benzoxazole is c1nc2ccc(CC3CNC3)cc2o1.
What is the InChIKey of 6-(azetidin-3-ylmethyl)-1,3-benzoxazole?
The InChIKey is XFTLPFIQRJMOBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O/c1-2-10-11(14-7-13-10)4-8(1)3-9-5-12-6-9/h1-2,4,7,9,12H,3,5-6H2.
What are the key properties of 6-(azetidin-3-ylmethyl)-1,3-benzoxazole?
6-(azetidin-3-ylmethyl)-1,3-benzoxazole has a molecular weight of 188.23 g/mol, XLogP of 1.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azetidin-3-ylmethyl)-1,3-benzoxazole is sourced from PubChem (CID 116925337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).