2-[3-(1,3-benzodioxol-5-yl)-1-methylpyrrolidin-2-yl]ethanamine

C14H20N2O2 — CID 82623042

IUPAC2-[3-(1,3-benzodioxol-5-yl)-1-methylpyrrolidin-2-yl]ethanamine
SMILESCN1CCC(c2ccc3c(c2)OCO3)C1CCN
InChIInChI=1S/C14H20N2O2/c1-16-7-5-11(12(16)4-6-15)10-2-3-13-14(8-10)18-9-17-13/h2-3,8,11-12H,4-7,9,15H2,1H3
InChIKeyFQXHHJHXGAYHMU-UHFFFAOYSA-N
MW248.33 g/mol
LogP1.55
Rot. Bonds3

About 2-[3-(1,3-benzodioxol-5-yl)-1-methylpyrrolidin-2-yl]ethanamine

2-[3-(1,3-benzodioxol-5-yl)-1-methylpyrrolidin-2-yl]ethanamine (PubChem CID 82623042) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 2-[3-(1,3-benzodioxol-5-yl)-1-methylpyrrolidin-2-yl]ethanamine.

Molecular Properties

Compound Name2-[3-(1,3-benzodioxol-5-yl)-1-methylpyrrolidin-2-yl]ethanamine
PubChem CID82623042
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name2-[3-(1,3-benzodioxol-5-yl)-1-methylpyrrolidin-2-yl]ethanamine
SMILESCN1CCC(c2ccc3c(c2)OCO3)C1CCN
InChIInChI=1S/C14H20N2O2/c1-16-7-5-11(12(16)4-6-15)10-2-3-13-14(8-10)18-9-17-13/h2-3,8,11-12H,4-7,9,15H2,1H3
InChIKeyFQXHHJHXGAYHMU-UHFFFAOYSA-N
XLogP1.55
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(1,3-benzodioxol-5-yl)-1-methylpiperidin-3-yl]methanamine
CID 82623063
[2-(1,3-benzodioxol-5-yl)cyclopropyl]methanamine
CID 62709080
[3-(4-fluorophenyl)-1-methylpyrrolidin-2-yl]methanamine
CID 105462010
2-(1,3-benzodioxol-5-yl)-1-methylpiperazine
CID 70977935
4-(1,3-benzodioxol-5-yl)-2-(2-ethoxyethyl)-1-methylpyrrolidine-3-carboxylic acid
CID 87761423
5-[(1R,2R)-2-methylcyclohexyl]-1,3-benzodioxole
CID 50930797
(3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[(4-fluorophenyl)methyl]piperidin-3-ol
CID 56713649
(1R,6S)-6-(1,3-benzodioxol-5-yl)cyclohex-3-en-1-amine;hydrochloride
CID 131875726
(2S)-2-(1,3-benzodioxol-5-yl)-1-(2-tert-butylsulfanylethyl)pyrrolidine
CID 100751209
(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-5-(3-methoxypropyl)-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 56882111
4-(1,3-benzodioxol-5-yl)pyrrolidine-3-carbonitrile
CID 121199404
4-(1,3-benzodioxol-5-yl)-6-(2-methoxyethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 5304812

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzodioxol-5-yl)-1-methylpyrrolidin-2-yl]ethanamine?
The IUPAC name of 2-[3-(1,3-benzodioxol-5-yl)-1-methylpyrrolidin-2-yl]ethanamine (CID 82623042) is 2-[3-(1,3-benzodioxol-5-yl)-1-methylpyrrolidin-2-yl]ethanamine.
What is the SMILES notation for 2-[3-(1,3-benzodioxol-5-yl)-1-methylpyrrolidin-2-yl]ethanamine?
The canonical SMILES for 2-[3-(1,3-benzodioxol-5-yl)-1-methylpyrrolidin-2-yl]ethanamine is CN1CCC(c2ccc3c(c2)OCO3)C1CCN.
What is the InChIKey of 2-[3-(1,3-benzodioxol-5-yl)-1-methylpyrrolidin-2-yl]ethanamine?
The InChIKey is FQXHHJHXGAYHMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-16-7-5-11(12(16)4-6-15)10-2-3-13-14(8-10)18-9-17-13/h2-3,8,11-12H,4-7,9,15H2,1H3.
What are the key properties of 2-[3-(1,3-benzodioxol-5-yl)-1-methylpyrrolidin-2-yl]ethanamine?
2-[3-(1,3-benzodioxol-5-yl)-1-methylpyrrolidin-2-yl]ethanamine has a molecular weight of 248.33 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-benzodioxol-5-yl)-1-methylpyrrolidin-2-yl]ethanamine is sourced from PubChem (CID 82623042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).