1-(1,3-benzodioxol-5-ylmethyl)-4-methylpyrrolidin-3-amine

C13H18N2O2 — CID 103575187

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-4-methylpyrrolidin-3-amine
SMILESCC1CN(Cc2ccc3c(c2)OCO3)CC1N
InChIInChI=1S/C13H18N2O2/c1-9-5-15(7-11(9)14)6-10-2-3-12-13(4-10)17-8-16-12/h2-4,9,11H,5-8,14H2,1H3
InChIKeyPLQBIRJUWWYEER-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.19
Rot. Bonds2

About 1-(1,3-benzodioxol-5-ylmethyl)-4-methylpyrrolidin-3-amine

1-(1,3-benzodioxol-5-ylmethyl)-4-methylpyrrolidin-3-amine (PubChem CID 103575187) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-4-methylpyrrolidin-3-amine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-4-methylpyrrolidin-3-amine
PubChem CID103575187
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-4-methylpyrrolidin-3-amine
SMILESCC1CN(Cc2ccc3c(c2)OCO3)CC1N
InChIInChI=1S/C13H18N2O2/c1-9-5-15(7-11(9)14)6-10-2-3-12-13(4-10)17-8-16-12/h2-4,9,11H,5-8,14H2,1H3
InChIKeyPLQBIRJUWWYEER-UHFFFAOYSA-N
XLogP1.19
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4-methylpyrrolidin-3-amine
CID 103576615
1-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperazine
CID 64953784
1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-methylpyrrolidin-3-amine
CID 103576942
(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]propan-2-amine
CID 22689438
1-[(3-bromo-4-chlorophenyl)methyl]-4-methylpyrrolidin-3-amine;hydrochloride
CID 120909523
[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]methanamine
CID 22115337
1-(1,3-benzodioxol-5-ylmethyl)azepane
CID 765340
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-methylpyrrolidine-3-carboxylic acid
CID 65063414
1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-methylpyrrolidin-3-amine;hydrochloride
CID 120908936
5-[(3-amino-4-methylpyrrolidin-1-yl)methyl]-2-methoxyphenol;hydrochloride
CID 120909606
1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxypiperazine
CID 130380752
6-(1,3-benzodioxol-5-ylmethyl)-4-ethyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 131650298

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-methylpyrrolidin-3-amine?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-methylpyrrolidin-3-amine (CID 103575187) is 1-(1,3-benzodioxol-5-ylmethyl)-4-methylpyrrolidin-3-amine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-4-methylpyrrolidin-3-amine?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-4-methylpyrrolidin-3-amine is CC1CN(Cc2ccc3c(c2)OCO3)CC1N.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-4-methylpyrrolidin-3-amine?
The InChIKey is PLQBIRJUWWYEER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-9-5-15(7-11(9)14)6-10-2-3-12-13(4-10)17-8-16-12/h2-4,9,11H,5-8,14H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-4-methylpyrrolidin-3-amine?
1-(1,3-benzodioxol-5-ylmethyl)-4-methylpyrrolidin-3-amine has a molecular weight of 234.30 g/mol, XLogP of 1.19, 2 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)-4-methylpyrrolidin-3-amine is sourced from PubChem (CID 103575187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).