1-[3-(1,3-benzodioxol-5-yl)-6-methylheptyl]pyrrolidine

C19H29NO2 — CID 4895449

IUPAC1-[3-(1,3-benzodioxol-5-yl)-6-methylheptyl]pyrrolidine
SMILESCC(C)CCC(CCN1CCCC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H29NO2/c1-15(2)5-6-16(9-12-20-10-3-4-11-20)17-7-8-18-19(13-17)22-14-21-18/h7-8,13,15-16H,3-6,9-12,14H2,1-2H3
InChIKeyWLFDIVSMVXWZBA-UHFFFAOYSA-N
MW303.45 g/mol
LogP4.42
Rot. Bonds7

About 1-[3-(1,3-benzodioxol-5-yl)-6-methylheptyl]pyrrolidine

1-[3-(1,3-benzodioxol-5-yl)-6-methylheptyl]pyrrolidine (PubChem CID 4895449) has the molecular formula C19H29NO2 and a molecular weight of 303.45 g/mol. Its IUPAC name is 1-[3-(1,3-benzodioxol-5-yl)-6-methylheptyl]pyrrolidine.

Molecular Properties

Compound Name1-[3-(1,3-benzodioxol-5-yl)-6-methylheptyl]pyrrolidine
PubChem CID4895449
Molecular FormulaC19H29NO2
Molecular Weight303.45 g/mol
Exact Mass303.22
IUPAC Name1-[3-(1,3-benzodioxol-5-yl)-6-methylheptyl]pyrrolidine
SMILESCC(C)CCC(CCN1CCCC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H29NO2/c1-15(2)5-6-16(9-12-20-10-3-4-11-20)17-7-8-18-19(13-17)22-14-21-18/h7-8,13,15-16H,3-6,9-12,14H2,1-2H3
InChIKeyWLFDIVSMVXWZBA-UHFFFAOYSA-N
XLogP4.42
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,3-benzodioxol-5-yl)-6-methylheptyl]pyrrolidine?
The IUPAC name of 1-[3-(1,3-benzodioxol-5-yl)-6-methylheptyl]pyrrolidine (CID 4895449) is 1-[3-(1,3-benzodioxol-5-yl)-6-methylheptyl]pyrrolidine.
What is the SMILES notation for 1-[3-(1,3-benzodioxol-5-yl)-6-methylheptyl]pyrrolidine?
The canonical SMILES for 1-[3-(1,3-benzodioxol-5-yl)-6-methylheptyl]pyrrolidine is CC(C)CCC(CCN1CCCC1)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-[3-(1,3-benzodioxol-5-yl)-6-methylheptyl]pyrrolidine?
The InChIKey is WLFDIVSMVXWZBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO2/c1-15(2)5-6-16(9-12-20-10-3-4-11-20)17-7-8-18-19(13-17)22-14-21-18/h7-8,13,15-16H,3-6,9-12,14H2,1-2H3.
What are the key properties of 1-[3-(1,3-benzodioxol-5-yl)-6-methylheptyl]pyrrolidine?
1-[3-(1,3-benzodioxol-5-yl)-6-methylheptyl]pyrrolidine has a molecular weight of 303.45 g/mol, XLogP of 4.42, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,3-benzodioxol-5-yl)-6-methylheptyl]pyrrolidine is sourced from PubChem (CID 4895449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).