7-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-6-fluoro-1,3-benzodioxol-5-ol

C13H17FN2O3 — CID 117424339

IUPAC7-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-6-fluoro-1,3-benzodioxol-5-ol
SMILESCN1CC(CN)CC1c1c(F)c(O)cc2c1OCO2
InChIInChI=1S/C13H17FN2O3/c1-16-5-7(4-15)2-8(16)11-12(14)9(17)3-10-13(11)19-6-18-10/h3,7-8,17H,2,4-6,15H2,1H3
InChIKeyAIKXSPORKQLNIG-UHFFFAOYSA-N
MW268.29 g/mol
LogP1.21
Rot. Bonds2

About 7-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-6-fluoro-1,3-benzodioxol-5-ol

7-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-6-fluoro-1,3-benzodioxol-5-ol (PubChem CID 117424339) has the molecular formula C13H17FN2O3 and a molecular weight of 268.29 g/mol. Its IUPAC name is 7-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-6-fluoro-1,3-benzodioxol-5-ol.

Molecular Properties

Compound Name7-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-6-fluoro-1,3-benzodioxol-5-ol
PubChem CID117424339
Molecular FormulaC13H17FN2O3
Molecular Weight268.29 g/mol
Exact Mass268.12
IUPAC Name7-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-6-fluoro-1,3-benzodioxol-5-ol
SMILESCN1CC(CN)CC1c1c(F)c(O)cc2c1OCO2
InChIInChI=1S/C13H17FN2O3/c1-16-5-7(4-15)2-8(16)11-12(14)9(17)3-10-13(11)19-6-18-10/h3,7-8,17H,2,4-6,15H2,1H3
InChIKeyAIKXSPORKQLNIG-UHFFFAOYSA-N
XLogP1.21
TPSA67.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-6-fluoro-1,3-benzodioxol-5-ol?
The IUPAC name of 7-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-6-fluoro-1,3-benzodioxol-5-ol (CID 117424339) is 7-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-6-fluoro-1,3-benzodioxol-5-ol.
What is the SMILES notation for 7-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-6-fluoro-1,3-benzodioxol-5-ol?
The canonical SMILES for 7-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-6-fluoro-1,3-benzodioxol-5-ol is CN1CC(CN)CC1c1c(F)c(O)cc2c1OCO2.
What is the InChIKey of 7-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-6-fluoro-1,3-benzodioxol-5-ol?
The InChIKey is AIKXSPORKQLNIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O3/c1-16-5-7(4-15)2-8(16)11-12(14)9(17)3-10-13(11)19-6-18-10/h3,7-8,17H,2,4-6,15H2,1H3.
What are the key properties of 7-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-6-fluoro-1,3-benzodioxol-5-ol?
7-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-6-fluoro-1,3-benzodioxol-5-ol has a molecular weight of 268.29 g/mol, XLogP of 1.21, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-6-fluoro-1,3-benzodioxol-5-ol is sourced from PubChem (CID 117424339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).