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

C13H18N2O2 — CID 22115337

IUPAC[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]methanamine
SMILESNCC1CCN(Cc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C13H18N2O2/c14-6-11-3-4-15(8-11)7-10-1-2-12-13(5-10)17-9-16-12/h1-2,5,11H,3-4,6-9,14H2
InChIKeyZLZFUYVUBLNACX-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.20
Rot. Bonds3

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

[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]methanamine (PubChem CID 22115337) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is [1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]methanamine.

Molecular Properties

Compound Name[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]methanamine
PubChem CID22115337
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]methanamine
SMILESNCC1CCN(Cc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C13H18N2O2/c14-6-11-3-4-15(8-11)7-10-1-2-12-13(5-10)17-9-16-12/h1-2,5,11H,3-4,6-9,14H2
InChIKeyZLZFUYVUBLNACX-UHFFFAOYSA-N
XLogP1.20
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]methyl]-2,6-dimethylpyridine
CID 135135436
3-(benzhydryloxymethyl)-1-(1,3-benzodioxol-5-ylmethyl)pyrrolidine
CID 19004211
N-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]methyl]ethanamine
CID 80550714
2-(1,3-benzodioxol-5-ylmethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79915330
1-(1,3-benzodioxol-5-ylmethyl)piperidine-4-carbaldehyde
CID 62655732
1-(1,3-benzodioxol-5-ylmethyl)azepane
CID 765340
[1-[(4-bromo-3-fluorophenyl)methyl]pyrrolidin-3-yl]methanamine
CID 81436670
1-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperazine
CID 64953784
(2S,3aS,7aR)-5-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine
CID 97388831
[3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]phenyl]methanamine
CID 39147920
[1-[(3-bromo-4-fluorophenyl)methyl]pyrrolidin-3-yl]methanamine;hydrochloride
CID 119917749
1-(1,3-benzodioxol-5-ylmethyl)-4-methylpyrrolidin-3-amine
CID 103575187

Frequently Asked Questions

What is the IUPAC name of [1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]methanamine?
The IUPAC name of [1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]methanamine (CID 22115337) is [1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]methanamine.
What is the SMILES notation for [1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]methanamine?
The canonical SMILES for [1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]methanamine is NCC1CCN(Cc2ccc3c(c2)OCO3)C1.
What is the InChIKey of [1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]methanamine?
The InChIKey is ZLZFUYVUBLNACX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c14-6-11-3-4-15(8-11)7-10-1-2-12-13(5-10)17-9-16-12/h1-2,5,11H,3-4,6-9,14H2.
What are the key properties of [1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]methanamine?
[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]methanamine has a molecular weight of 234.30 g/mol, XLogP of 1.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]methanamine is sourced from PubChem (CID 22115337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).