1-[3-(2,3,7,7a-tetrahydro-1-benzofuran-5-yl)-2-methylpropyl]pyrrolidine

C16H25NO — CID 135225724

IUPAC1-[3-(2,3,7,7a-tetrahydro-1-benzofuran-5-yl)-2-methylpropyl]pyrrolidine
SMILESCC(CC1=CCC2OCCC2=C1)CN1CCCC1
InChIInChI=1S/C16H25NO/c1-13(12-17-7-2-3-8-17)10-14-4-5-16-15(11-14)6-9-18-16/h4,11,13,16H,2-3,5-10,12H2,1H3
InChIKeyPFQGCTQKOOQGFU-UHFFFAOYSA-N
MW247.38 g/mol
LogP3.15
Rot. Bonds4

About 1-[3-(2,3,7,7a-tetrahydro-1-benzofuran-5-yl)-2-methylpropyl]pyrrolidine

1-[3-(2,3,7,7a-tetrahydro-1-benzofuran-5-yl)-2-methylpropyl]pyrrolidine (PubChem CID 135225724) has the molecular formula C16H25NO and a molecular weight of 247.38 g/mol. Its IUPAC name is 1-[3-(2,3,7,7a-tetrahydro-1-benzofuran-5-yl)-2-methylpropyl]pyrrolidine.

Molecular Properties

Compound Name1-[3-(2,3,7,7a-tetrahydro-1-benzofuran-5-yl)-2-methylpropyl]pyrrolidine
PubChem CID135225724
Molecular FormulaC16H25NO
Molecular Weight247.38 g/mol
Exact Mass247.19
IUPAC Name1-[3-(2,3,7,7a-tetrahydro-1-benzofuran-5-yl)-2-methylpropyl]pyrrolidine
SMILESCC(CC1=CCC2OCCC2=C1)CN1CCCC1
InChIInChI=1S/C16H25NO/c1-13(12-17-7-2-3-8-17)10-14-4-5-16-15(11-14)6-9-18-16/h4,11,13,16H,2-3,5-10,12H2,1H3
InChIKeyPFQGCTQKOOQGFU-UHFFFAOYSA-N
XLogP3.15
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,3,7,7a-tetrahydro-1-benzofuran-5-yl)-2-methylpropyl]pyrrolidine?
The IUPAC name of 1-[3-(2,3,7,7a-tetrahydro-1-benzofuran-5-yl)-2-methylpropyl]pyrrolidine (CID 135225724) is 1-[3-(2,3,7,7a-tetrahydro-1-benzofuran-5-yl)-2-methylpropyl]pyrrolidine.
What is the SMILES notation for 1-[3-(2,3,7,7a-tetrahydro-1-benzofuran-5-yl)-2-methylpropyl]pyrrolidine?
The canonical SMILES for 1-[3-(2,3,7,7a-tetrahydro-1-benzofuran-5-yl)-2-methylpropyl]pyrrolidine is CC(CC1=CCC2OCCC2=C1)CN1CCCC1.
What is the InChIKey of 1-[3-(2,3,7,7a-tetrahydro-1-benzofuran-5-yl)-2-methylpropyl]pyrrolidine?
The InChIKey is PFQGCTQKOOQGFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO/c1-13(12-17-7-2-3-8-17)10-14-4-5-16-15(11-14)6-9-18-16/h4,11,13,16H,2-3,5-10,12H2,1H3.
What are the key properties of 1-[3-(2,3,7,7a-tetrahydro-1-benzofuran-5-yl)-2-methylpropyl]pyrrolidine?
1-[3-(2,3,7,7a-tetrahydro-1-benzofuran-5-yl)-2-methylpropyl]pyrrolidine has a molecular weight of 247.38 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,3,7,7a-tetrahydro-1-benzofuran-5-yl)-2-methylpropyl]pyrrolidine is sourced from PubChem (CID 135225724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).