[5-[8-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-1-methylpyrrolidin-3-yl]methanamine

C16H24N2O3 — CID 117472234

IUPAC[5-[8-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-1-methylpyrrolidin-3-yl]methanamine
SMILESCOCc1ccc(C2CC(CN)CN2C)c2c1OCCO2
InChIInChI=1S/C16H24N2O3/c1-18-9-11(8-17)7-14(18)13-4-3-12(10-19-2)15-16(13)21-6-5-20-15/h3-4,11,14H,5-10,17H2,1-2H3
InChIKeyJGARDPFIBDNEHM-UHFFFAOYSA-N
MW292.38 g/mol
LogP1.56
Rot. Bonds4

About [5-[8-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-1-methylpyrrolidin-3-yl]methanamine

[5-[8-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-1-methylpyrrolidin-3-yl]methanamine (PubChem CID 117472234) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is [5-[8-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-1-methylpyrrolidin-3-yl]methanamine.

Molecular Properties

Compound Name[5-[8-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-1-methylpyrrolidin-3-yl]methanamine
PubChem CID117472234
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name[5-[8-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-1-methylpyrrolidin-3-yl]methanamine
SMILESCOCc1ccc(C2CC(CN)CN2C)c2c1OCCO2
InChIInChI=1S/C16H24N2O3/c1-18-9-11(8-17)7-14(18)13-4-3-12(10-19-2)15-16(13)21-6-5-20-15/h3-4,11,14H,5-10,17H2,1-2H3
InChIKeyJGARDPFIBDNEHM-UHFFFAOYSA-N
XLogP1.56
TPSA56.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-[8-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-1-methylpyrrolidin-3-yl]methanamine?
The IUPAC name of [5-[8-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-1-methylpyrrolidin-3-yl]methanamine (CID 117472234) is [5-[8-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-1-methylpyrrolidin-3-yl]methanamine.
What is the SMILES notation for [5-[8-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-1-methylpyrrolidin-3-yl]methanamine?
The canonical SMILES for [5-[8-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-1-methylpyrrolidin-3-yl]methanamine is COCc1ccc(C2CC(CN)CN2C)c2c1OCCO2.
What is the InChIKey of [5-[8-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-1-methylpyrrolidin-3-yl]methanamine?
The InChIKey is JGARDPFIBDNEHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-18-9-11(8-17)7-14(18)13-4-3-12(10-19-2)15-16(13)21-6-5-20-15/h3-4,11,14H,5-10,17H2,1-2H3.
What are the key properties of [5-[8-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-1-methylpyrrolidin-3-yl]methanamine?
[5-[8-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-1-methylpyrrolidin-3-yl]methanamine has a molecular weight of 292.38 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[8-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-1-methylpyrrolidin-3-yl]methanamine is sourced from PubChem (CID 117472234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).