[5-(5-chloro-1,3-benzodioxol-4-yl)-1-methylpyrrolidin-3-yl]methanamine

C13H17ClN2O2 — CID 117425247

IUPAC[5-(5-chloro-1,3-benzodioxol-4-yl)-1-methylpyrrolidin-3-yl]methanamine
SMILESCN1CC(CN)CC1c1c(Cl)ccc2c1OCO2
InChIInChI=1S/C13H17ClN2O2/c1-16-6-8(5-15)4-10(16)12-9(14)2-3-11-13(12)18-7-17-11/h2-3,8,10H,4-7,15H2,1H3
InChIKeyMDWYSBDSLNPQIJ-UHFFFAOYSA-N
MW268.74 g/mol
LogP2.02
Rot. Bonds2

About [5-(5-chloro-1,3-benzodioxol-4-yl)-1-methylpyrrolidin-3-yl]methanamine

[5-(5-chloro-1,3-benzodioxol-4-yl)-1-methylpyrrolidin-3-yl]methanamine (PubChem CID 117425247) has the molecular formula C13H17ClN2O2 and a molecular weight of 268.74 g/mol. Its IUPAC name is [5-(5-chloro-1,3-benzodioxol-4-yl)-1-methylpyrrolidin-3-yl]methanamine.

Molecular Properties

Compound Name[5-(5-chloro-1,3-benzodioxol-4-yl)-1-methylpyrrolidin-3-yl]methanamine
PubChem CID117425247
Molecular FormulaC13H17ClN2O2
Molecular Weight268.74 g/mol
Exact Mass268.10
IUPAC Name[5-(5-chloro-1,3-benzodioxol-4-yl)-1-methylpyrrolidin-3-yl]methanamine
SMILESCN1CC(CN)CC1c1c(Cl)ccc2c1OCO2
InChIInChI=1S/C13H17ClN2O2/c1-16-6-8(5-15)4-10(16)12-9(14)2-3-11-13(12)18-7-17-11/h2-3,8,10H,4-7,15H2,1H3
InChIKeyMDWYSBDSLNPQIJ-UHFFFAOYSA-N
XLogP2.02
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.74
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-(5-chloro-1,3-benzodioxol-4-yl)-1-methylpyrrolidin-3-yl]methanamine?
The IUPAC name of [5-(5-chloro-1,3-benzodioxol-4-yl)-1-methylpyrrolidin-3-yl]methanamine (CID 117425247) is [5-(5-chloro-1,3-benzodioxol-4-yl)-1-methylpyrrolidin-3-yl]methanamine.
What is the SMILES notation for [5-(5-chloro-1,3-benzodioxol-4-yl)-1-methylpyrrolidin-3-yl]methanamine?
The canonical SMILES for [5-(5-chloro-1,3-benzodioxol-4-yl)-1-methylpyrrolidin-3-yl]methanamine is CN1CC(CN)CC1c1c(Cl)ccc2c1OCO2.
What is the InChIKey of [5-(5-chloro-1,3-benzodioxol-4-yl)-1-methylpyrrolidin-3-yl]methanamine?
The InChIKey is MDWYSBDSLNPQIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O2/c1-16-6-8(5-15)4-10(16)12-9(14)2-3-11-13(12)18-7-17-11/h2-3,8,10H,4-7,15H2,1H3.
What are the key properties of [5-(5-chloro-1,3-benzodioxol-4-yl)-1-methylpyrrolidin-3-yl]methanamine?
[5-(5-chloro-1,3-benzodioxol-4-yl)-1-methylpyrrolidin-3-yl]methanamine has a molecular weight of 268.74 g/mol, XLogP of 2.02, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(5-chloro-1,3-benzodioxol-4-yl)-1-methylpyrrolidin-3-yl]methanamine is sourced from PubChem (CID 117425247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).