[1-[1-(1,3-benzodioxol-5-yl)ethyl]pyrrolidin-3-yl]methanamine

C14H20N2O2 — CID 55029462

IUPAC[1-[1-(1,3-benzodioxol-5-yl)ethyl]pyrrolidin-3-yl]methanamine
SMILESCC(c1ccc2c(c1)OCO2)N1CCC(CN)C1
InChIInChI=1S/C14H20N2O2/c1-10(16-5-4-11(7-15)8-16)12-2-3-13-14(6-12)18-9-17-13/h2-3,6,10-11H,4-5,7-9,15H2,1H3
InChIKeyMCGNPQUERFFISN-UHFFFAOYSA-N
MW248.33 g/mol
LogP1.76
Rot. Bonds3

About [1-[1-(1,3-benzodioxol-5-yl)ethyl]pyrrolidin-3-yl]methanamine

[1-[1-(1,3-benzodioxol-5-yl)ethyl]pyrrolidin-3-yl]methanamine (PubChem CID 55029462) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is [1-[1-(1,3-benzodioxol-5-yl)ethyl]pyrrolidin-3-yl]methanamine.

Molecular Properties

Compound Name[1-[1-(1,3-benzodioxol-5-yl)ethyl]pyrrolidin-3-yl]methanamine
PubChem CID55029462
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name[1-[1-(1,3-benzodioxol-5-yl)ethyl]pyrrolidin-3-yl]methanamine
SMILESCC(c1ccc2c(c1)OCO2)N1CCC(CN)C1
InChIInChI=1S/C14H20N2O2/c1-10(16-5-4-11(7-15)8-16)12-2-3-13-14(6-12)18-9-17-13/h2-3,6,10-11H,4-5,7-9,15H2,1H3
InChIKeyMCGNPQUERFFISN-UHFFFAOYSA-N
XLogP1.76
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 ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-[1-(3-methylphenyl)ethyl]pyrrolidin-3-yl]methanamine;hydrochloride
CID 119918135
1-[4-[1-(1,3-benzodioxol-5-yl)ethyl]morpholin-2-yl]ethanamine
CID 115314948
2-(1,3-benzodioxol-5-yl)-2-(3-ethylpiperidin-1-yl)ethanamine
CID 43584359
[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]methanamine
CID 22115337
[(3S)-1-[(1S)-1-(furan-2-yl)ethyl]pyrrolidin-3-yl]methanamine
CID 98085589
1-[1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperidin-4-yl]ethanamine
CID 63595990
[1-[1-(1,2,4-oxadiazol-3-yl)ethyl]pyrrolidin-3-yl]methanamine
CID 131198030
2-(1,3-benzodioxol-5-yl)-2-(4-hydroxypiperidin-1-yl)ethanethioamide
CID 84750159
[1-[1-(3-chloro-4-fluorophenyl)ethyl]piperidin-3-yl]methanamine;hydrochloride
CID 119915680
1-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]morpholin-2-yl]ethanamine
CID 115314847
1-(1,3-benzodioxol-5-yl)-N'-methyl-N'-[(1-methylpyrrolidin-3-yl)methyl]ethane-1,2-diamine
CID 63275991
[1-[1-(4-tert-butylphenyl)ethyl]piperidin-3-yl]methanamine;hydrochloride
CID 119915816

Frequently Asked Questions

What is the IUPAC name of [1-[1-(1,3-benzodioxol-5-yl)ethyl]pyrrolidin-3-yl]methanamine?
The IUPAC name of [1-[1-(1,3-benzodioxol-5-yl)ethyl]pyrrolidin-3-yl]methanamine (CID 55029462) is [1-[1-(1,3-benzodioxol-5-yl)ethyl]pyrrolidin-3-yl]methanamine.
What is the SMILES notation for [1-[1-(1,3-benzodioxol-5-yl)ethyl]pyrrolidin-3-yl]methanamine?
The canonical SMILES for [1-[1-(1,3-benzodioxol-5-yl)ethyl]pyrrolidin-3-yl]methanamine is CC(c1ccc2c(c1)OCO2)N1CCC(CN)C1.
What is the InChIKey of [1-[1-(1,3-benzodioxol-5-yl)ethyl]pyrrolidin-3-yl]methanamine?
The InChIKey is MCGNPQUERFFISN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-10(16-5-4-11(7-15)8-16)12-2-3-13-14(6-12)18-9-17-13/h2-3,6,10-11H,4-5,7-9,15H2,1H3.
What are the key properties of [1-[1-(1,3-benzodioxol-5-yl)ethyl]pyrrolidin-3-yl]methanamine?
[1-[1-(1,3-benzodioxol-5-yl)ethyl]pyrrolidin-3-yl]methanamine has a molecular weight of 248.33 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-(1,3-benzodioxol-5-yl)ethyl]pyrrolidin-3-yl]methanamine is sourced from PubChem (CID 55029462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).