[5-[6-(2-fluoropropan-2-yl)-1,3-benzodioxol-4-yl]-1-methylpyrrolidin-3-yl]methanamine

C16H23FN2O2 — CID 117474987

IUPAC[5-[6-(2-fluoropropan-2-yl)-1,3-benzodioxol-4-yl]-1-methylpyrrolidin-3-yl]methanamine
SMILESCN1CC(CN)CC1c1cc(C(C)(C)F)cc2c1OCO2
InChIInChI=1S/C16H23FN2O2/c1-16(2,17)11-5-12(15-14(6-11)20-9-21-15)13-4-10(7-18)8-19(13)3/h5-6,10,13H,4,7-9,18H2,1-3H3
InChIKeySQMPSSVRKAXTFT-UHFFFAOYSA-N
MW294.37 g/mol
LogP2.57
Rot. Bonds3

About [5-[6-(2-fluoropropan-2-yl)-1,3-benzodioxol-4-yl]-1-methylpyrrolidin-3-yl]methanamine

[5-[6-(2-fluoropropan-2-yl)-1,3-benzodioxol-4-yl]-1-methylpyrrolidin-3-yl]methanamine (PubChem CID 117474987) has the molecular formula C16H23FN2O2 and a molecular weight of 294.37 g/mol. Its IUPAC name is [5-[6-(2-fluoropropan-2-yl)-1,3-benzodioxol-4-yl]-1-methylpyrrolidin-3-yl]methanamine.

Molecular Properties

Compound Name[5-[6-(2-fluoropropan-2-yl)-1,3-benzodioxol-4-yl]-1-methylpyrrolidin-3-yl]methanamine
PubChem CID117474987
Molecular FormulaC16H23FN2O2
Molecular Weight294.37 g/mol
Exact Mass294.17
IUPAC Name[5-[6-(2-fluoropropan-2-yl)-1,3-benzodioxol-4-yl]-1-methylpyrrolidin-3-yl]methanamine
SMILESCN1CC(CN)CC1c1cc(C(C)(C)F)cc2c1OCO2
InChIInChI=1S/C16H23FN2O2/c1-16(2,17)11-5-12(15-14(6-11)20-9-21-15)13-4-10(7-18)8-19(13)3/h5-6,10,13H,4,7-9,18H2,1-3H3
InChIKeySQMPSSVRKAXTFT-UHFFFAOYSA-N
XLogP2.57
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-[6-(2-fluoropropan-2-yl)-1,3-benzodioxol-4-yl]-1-methylpyrrolidin-3-yl]methanamine?
The IUPAC name of [5-[6-(2-fluoropropan-2-yl)-1,3-benzodioxol-4-yl]-1-methylpyrrolidin-3-yl]methanamine (CID 117474987) is [5-[6-(2-fluoropropan-2-yl)-1,3-benzodioxol-4-yl]-1-methylpyrrolidin-3-yl]methanamine.
What is the SMILES notation for [5-[6-(2-fluoropropan-2-yl)-1,3-benzodioxol-4-yl]-1-methylpyrrolidin-3-yl]methanamine?
The canonical SMILES for [5-[6-(2-fluoropropan-2-yl)-1,3-benzodioxol-4-yl]-1-methylpyrrolidin-3-yl]methanamine is CN1CC(CN)CC1c1cc(C(C)(C)F)cc2c1OCO2.
What is the InChIKey of [5-[6-(2-fluoropropan-2-yl)-1,3-benzodioxol-4-yl]-1-methylpyrrolidin-3-yl]methanamine?
The InChIKey is SQMPSSVRKAXTFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2O2/c1-16(2,17)11-5-12(15-14(6-11)20-9-21-15)13-4-10(7-18)8-19(13)3/h5-6,10,13H,4,7-9,18H2,1-3H3.
What are the key properties of [5-[6-(2-fluoropropan-2-yl)-1,3-benzodioxol-4-yl]-1-methylpyrrolidin-3-yl]methanamine?
[5-[6-(2-fluoropropan-2-yl)-1,3-benzodioxol-4-yl]-1-methylpyrrolidin-3-yl]methanamine has a molecular weight of 294.37 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[6-(2-fluoropropan-2-yl)-1,3-benzodioxol-4-yl]-1-methylpyrrolidin-3-yl]methanamine is sourced from PubChem (CID 117474987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).