5-(pyrrolidin-2-ylmethyl)-1,3-benzoxazole

C12H14N2O — CID 82279461

IUPAC5-(pyrrolidin-2-ylmethyl)-1,3-benzoxazole
SMILESc1nc2cc(CC3CCCN3)ccc2o1
InChIInChI=1S/C12H14N2O/c1-2-10(13-5-1)6-9-3-4-12-11(7-9)14-8-15-12/h3-4,7-8,10,13H,1-2,5-6H2
InChIKeyJQHKCNDXOYWEBH-UHFFFAOYSA-N
MW202.26 g/mol
LogP2.12
Rot. Bonds2

About 5-(pyrrolidin-2-ylmethyl)-1,3-benzoxazole

5-(pyrrolidin-2-ylmethyl)-1,3-benzoxazole (PubChem CID 82279461) has the molecular formula C12H14N2O and a molecular weight of 202.26 g/mol. Its IUPAC name is 5-(pyrrolidin-2-ylmethyl)-1,3-benzoxazole.

Molecular Properties

Compound Name5-(pyrrolidin-2-ylmethyl)-1,3-benzoxazole
PubChem CID82279461
Molecular FormulaC12H14N2O
Molecular Weight202.26 g/mol
Exact Mass202.11
IUPAC Name5-(pyrrolidin-2-ylmethyl)-1,3-benzoxazole
SMILESc1nc2cc(CC3CCCN3)ccc2o1
InChIInChI=1S/C12H14N2O/c1-2-10(13-5-1)6-9-3-4-12-11(7-9)14-8-15-12/h3-4,7-8,10,13H,1-2,5-6H2
InChIKeyJQHKCNDXOYWEBH-UHFFFAOYSA-N
XLogP2.12
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.26
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-(pyrrolidin-2-ylmethyl)-2,1-benzoxazole
CID 84776812
N-(1,3-benzoxazol-6-ylmethyl)-2-pyrrolidin-2-ylethanamine
CID 115210326
5-(piperidin-2-ylmethyl)-1,2-benzoxazole
CID 117308308
1-propan-2-yl-5-(pyrrolidin-2-ylmethyl)benzimidazole
CID 82497436
2-methyl-6-(piperidin-2-ylmethyl)-1,3-benzoxazole
CID 82495132
1-cyclopropyl-5-(piperidin-2-ylmethyl)benzimidazole
CID 82499656
2-(1,3-benzoxazol-5-yl)-N-cyclopentylacetamide
CID 162432742
3-bromo-5-(pyrrolidin-2-ylmethyl)-2H-indazole
CID 117449482
2-[(2-methyl-1-benzofuran-5-yl)methyl]piperidine
CID 117331068
6-(piperidin-2-ylmethyl)-1,2-benzoxazole
CID 117308307
7-(piperidin-2-ylmethyl)-1,3-benzoxazole
CID 117308311
2-[(4-methylphenyl)methyl]pyrrolidine
CID 3510571

Frequently Asked Questions

What is the IUPAC name of 5-(pyrrolidin-2-ylmethyl)-1,3-benzoxazole?
The IUPAC name of 5-(pyrrolidin-2-ylmethyl)-1,3-benzoxazole (CID 82279461) is 5-(pyrrolidin-2-ylmethyl)-1,3-benzoxazole.
What is the SMILES notation for 5-(pyrrolidin-2-ylmethyl)-1,3-benzoxazole?
The canonical SMILES for 5-(pyrrolidin-2-ylmethyl)-1,3-benzoxazole is c1nc2cc(CC3CCCN3)ccc2o1.
What is the InChIKey of 5-(pyrrolidin-2-ylmethyl)-1,3-benzoxazole?
The InChIKey is JQHKCNDXOYWEBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O/c1-2-10(13-5-1)6-9-3-4-12-11(7-9)14-8-15-12/h3-4,7-8,10,13H,1-2,5-6H2.
What are the key properties of 5-(pyrrolidin-2-ylmethyl)-1,3-benzoxazole?
5-(pyrrolidin-2-ylmethyl)-1,3-benzoxazole has a molecular weight of 202.26 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(pyrrolidin-2-ylmethyl)-1,3-benzoxazole is sourced from PubChem (CID 82279461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).