4-methyl-2-(3-methylpyrrolidin-3-yl)-1,3-benzoxazole

C13H16N2O — CID 63145028

IUPAC4-methyl-2-(3-methylpyrrolidin-3-yl)-1,3-benzoxazole
SMILESCc1cccc2oc(C3(C)CCNC3)nc12
InChIInChI=1S/C13H16N2O/c1-9-4-3-5-10-11(9)15-12(16-10)13(2)6-7-14-8-13/h3-5,14H,6-8H2,1-2H3
InChIKeyAKSZTSZTWLSWSF-UHFFFAOYSA-N
MW216.28 g/mol
LogP2.39
Rot. Bonds1

About 4-methyl-2-(3-methylpyrrolidin-3-yl)-1,3-benzoxazole

4-methyl-2-(3-methylpyrrolidin-3-yl)-1,3-benzoxazole (PubChem CID 63145028) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is 4-methyl-2-(3-methylpyrrolidin-3-yl)-1,3-benzoxazole.

Molecular Properties

Compound Name4-methyl-2-(3-methylpyrrolidin-3-yl)-1,3-benzoxazole
PubChem CID63145028
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name4-methyl-2-(3-methylpyrrolidin-3-yl)-1,3-benzoxazole
SMILESCc1cccc2oc(C3(C)CCNC3)nc12
InChIInChI=1S/C13H16N2O/c1-9-4-3-5-10-11(9)15-12(16-10)13(2)6-7-14-8-13/h3-5,14H,6-8H2,1-2H3
InChIKeyAKSZTSZTWLSWSF-UHFFFAOYSA-N
XLogP2.39
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(3-methylpyrrolidin-3-yl)-1,3-benzoxazole?
The IUPAC name of 4-methyl-2-(3-methylpyrrolidin-3-yl)-1,3-benzoxazole (CID 63145028) is 4-methyl-2-(3-methylpyrrolidin-3-yl)-1,3-benzoxazole.
What is the SMILES notation for 4-methyl-2-(3-methylpyrrolidin-3-yl)-1,3-benzoxazole?
The canonical SMILES for 4-methyl-2-(3-methylpyrrolidin-3-yl)-1,3-benzoxazole is Cc1cccc2oc(C3(C)CCNC3)nc12.
What is the InChIKey of 4-methyl-2-(3-methylpyrrolidin-3-yl)-1,3-benzoxazole?
The InChIKey is AKSZTSZTWLSWSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O/c1-9-4-3-5-10-11(9)15-12(16-10)13(2)6-7-14-8-13/h3-5,14H,6-8H2,1-2H3.
What are the key properties of 4-methyl-2-(3-methylpyrrolidin-3-yl)-1,3-benzoxazole?
4-methyl-2-(3-methylpyrrolidin-3-yl)-1,3-benzoxazole has a molecular weight of 216.28 g/mol, XLogP of 2.39, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(3-methylpyrrolidin-3-yl)-1,3-benzoxazole is sourced from PubChem (CID 63145028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).