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

C12H14N2O — CID 84776800

IUPAC6-(pyrrolidin-3-ylmethyl)-1,2-benzoxazole
SMILESc1cc2cnoc2cc1CC1CCNC1
InChIInChI=1S/C12H14N2O/c1-2-11-8-14-15-12(11)6-9(1)5-10-3-4-13-7-10/h1-2,6,8,10,13H,3-5,7H2
InChIKeyAZKNWVIHMKLVJZ-UHFFFAOYSA-N
MW202.26 g/mol
LogP1.98
Rot. Bonds2

About 6-(pyrrolidin-3-ylmethyl)-1,2-benzoxazole

6-(pyrrolidin-3-ylmethyl)-1,2-benzoxazole (PubChem CID 84776800) has the molecular formula C12H14N2O and a molecular weight of 202.26 g/mol. Its IUPAC name is 6-(pyrrolidin-3-ylmethyl)-1,2-benzoxazole.

Molecular Properties

Compound Name6-(pyrrolidin-3-ylmethyl)-1,2-benzoxazole
PubChem CID84776800
Molecular FormulaC12H14N2O
Molecular Weight202.26 g/mol
Exact Mass202.11
IUPAC Name6-(pyrrolidin-3-ylmethyl)-1,2-benzoxazole
SMILESc1cc2cnoc2cc1CC1CCNC1
InChIInChI=1S/C12H14N2O/c1-2-11-8-14-15-12(11)6-9(1)5-10-3-4-13-7-10/h1-2,6,8,10,13H,3-5,7H2
InChIKeyAZKNWVIHMKLVJZ-UHFFFAOYSA-N
XLogP1.98
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 ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-(piperidin-2-ylmethyl)-1,2-benzoxazole
CID 117308307
3-[(3,4-dichlorophenyl)methyl]pyrrolidine
CID 82158944
5-(pyrrolidin-3-ylmethoxy)-1,2-benzoxazole
CID 84683617
(3R)-3-[(4-fluorophenyl)methyl]pyrrolidine
CID 86309434
5-(pyrrolidin-3-ylmethyl)-1H-indole
CID 82607721
6-(pyrrolidin-3-ylmethyl)-2,3-dihydro-1-benzothiophene 1,1-dioxide
CID 84804080
2,6-dimethyl-4-(pyrrolidin-3-ylmethyl)pyridine
CID 135135099
5-(piperidin-2-ylmethyl)-1,2-benzoxazole
CID 117308308
3-[[4-(fluoromethyl)phenyl]methyl]pyrrolidine
CID 84665010
3-[(4-bromo-3-chlorophenyl)methyl]pyrrolidine
CID 84713943
2-methyl-6-(pyrrolidin-3-ylmethyl)-1,3-benzothiazole
CID 84795648
8-(pyrrolidin-3-ylmethyl)-5H-pyrido[4,3-b]indole
CID 116985837

Frequently Asked Questions

What is the IUPAC name of 6-(pyrrolidin-3-ylmethyl)-1,2-benzoxazole?
The IUPAC name of 6-(pyrrolidin-3-ylmethyl)-1,2-benzoxazole (CID 84776800) is 6-(pyrrolidin-3-ylmethyl)-1,2-benzoxazole.
What is the SMILES notation for 6-(pyrrolidin-3-ylmethyl)-1,2-benzoxazole?
The canonical SMILES for 6-(pyrrolidin-3-ylmethyl)-1,2-benzoxazole is c1cc2cnoc2cc1CC1CCNC1.
What is the InChIKey of 6-(pyrrolidin-3-ylmethyl)-1,2-benzoxazole?
The InChIKey is AZKNWVIHMKLVJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O/c1-2-11-8-14-15-12(11)6-9(1)5-10-3-4-13-7-10/h1-2,6,8,10,13H,3-5,7H2.
What are the key properties of 6-(pyrrolidin-3-ylmethyl)-1,2-benzoxazole?
6-(pyrrolidin-3-ylmethyl)-1,2-benzoxazole has a molecular weight of 202.26 g/mol, XLogP of 1.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(pyrrolidin-3-ylmethyl)-1,2-benzoxazole is sourced from PubChem (CID 84776800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).