[1-methyl-5-(7-methyl-1,3-benzodioxol-5-yl)pyrrolidin-3-yl]methanamine

C14H20N2O2 — CID 117374150

IUPAC[1-methyl-5-(7-methyl-1,3-benzodioxol-5-yl)pyrrolidin-3-yl]methanamine
SMILESCc1cc(C2CC(CN)CN2C)cc2c1OCO2
InChIInChI=1S/C14H20N2O2/c1-9-3-11(5-13-14(9)18-8-17-13)12-4-10(6-15)7-16(12)2/h3,5,10,12H,4,6-8,15H2,1-2H3
InChIKeyLYYQDUOVWHBSCZ-UHFFFAOYSA-N
MW248.33 g/mol
LogP1.68
Rot. Bonds2

About [1-methyl-5-(7-methyl-1,3-benzodioxol-5-yl)pyrrolidin-3-yl]methanamine

[1-methyl-5-(7-methyl-1,3-benzodioxol-5-yl)pyrrolidin-3-yl]methanamine (PubChem CID 117374150) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is [1-methyl-5-(7-methyl-1,3-benzodioxol-5-yl)pyrrolidin-3-yl]methanamine.

Molecular Properties

Compound Name[1-methyl-5-(7-methyl-1,3-benzodioxol-5-yl)pyrrolidin-3-yl]methanamine
PubChem CID117374150
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name[1-methyl-5-(7-methyl-1,3-benzodioxol-5-yl)pyrrolidin-3-yl]methanamine
SMILESCc1cc(C2CC(CN)CN2C)cc2c1OCO2
InChIInChI=1S/C14H20N2O2/c1-9-3-11(5-13-14(9)18-8-17-13)12-4-10(6-15)7-16(12)2/h3,5,10,12H,4,6-8,15H2,1-2H3
InChIKeyLYYQDUOVWHBSCZ-UHFFFAOYSA-N
XLogP1.68
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-methyl-5-(7-methyl-1,3-benzodioxol-5-yl)pyrrolidin-3-yl]methanamine?
The IUPAC name of [1-methyl-5-(7-methyl-1,3-benzodioxol-5-yl)pyrrolidin-3-yl]methanamine (CID 117374150) is [1-methyl-5-(7-methyl-1,3-benzodioxol-5-yl)pyrrolidin-3-yl]methanamine.
What is the SMILES notation for [1-methyl-5-(7-methyl-1,3-benzodioxol-5-yl)pyrrolidin-3-yl]methanamine?
The canonical SMILES for [1-methyl-5-(7-methyl-1,3-benzodioxol-5-yl)pyrrolidin-3-yl]methanamine is Cc1cc(C2CC(CN)CN2C)cc2c1OCO2.
What is the InChIKey of [1-methyl-5-(7-methyl-1,3-benzodioxol-5-yl)pyrrolidin-3-yl]methanamine?
The InChIKey is LYYQDUOVWHBSCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-9-3-11(5-13-14(9)18-8-17-13)12-4-10(6-15)7-16(12)2/h3,5,10,12H,4,6-8,15H2,1-2H3.
What are the key properties of [1-methyl-5-(7-methyl-1,3-benzodioxol-5-yl)pyrrolidin-3-yl]methanamine?
[1-methyl-5-(7-methyl-1,3-benzodioxol-5-yl)pyrrolidin-3-yl]methanamine has a molecular weight of 248.33 g/mol, XLogP of 1.68, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-5-(7-methyl-1,3-benzodioxol-5-yl)pyrrolidin-3-yl]methanamine is sourced from PubChem (CID 117374150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).