N-(1,3-benzodioxol-4-ylmethyl)-1-(1-ethylpyrrolidin-3-yl)methanamine

C15H22N2O2 — CID 60855681

IUPACN-(1,3-benzodioxol-4-ylmethyl)-1-(1-ethylpyrrolidin-3-yl)methanamine
SMILESCCN1CCC(CNCc2cccc3c2OCO3)C1
InChIInChI=1S/C15H22N2O2/c1-2-17-7-6-12(10-17)8-16-9-13-4-3-5-14-15(13)19-11-18-14/h3-5,12,16H,2,6-11H2,1H3
InChIKeyLNHDUXCFJMRMFR-UHFFFAOYSA-N
MW262.35 g/mol
LogP1.85
Rot. Bonds5

About N-(1,3-benzodioxol-4-ylmethyl)-1-(1-ethylpyrrolidin-3-yl)methanamine

N-(1,3-benzodioxol-4-ylmethyl)-1-(1-ethylpyrrolidin-3-yl)methanamine (PubChem CID 60855681) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is N-(1,3-benzodioxol-4-ylmethyl)-1-(1-ethylpyrrolidin-3-yl)methanamine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-4-ylmethyl)-1-(1-ethylpyrrolidin-3-yl)methanamine
PubChem CID60855681
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC NameN-(1,3-benzodioxol-4-ylmethyl)-1-(1-ethylpyrrolidin-3-yl)methanamine
SMILESCCN1CCC(CNCc2cccc3c2OCO3)C1
InChIInChI=1S/C15H22N2O2/c1-2-17-7-6-12(10-17)8-16-9-13-4-3-5-14-15(13)19-11-18-14/h3-5,12,16H,2,6-11H2,1H3
InChIKeyLNHDUXCFJMRMFR-UHFFFAOYSA-N
XLogP1.85
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-1-(1-ethylpyrrolidin-3-yl)methanamine?
The IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-1-(1-ethylpyrrolidin-3-yl)methanamine (CID 60855681) is N-(1,3-benzodioxol-4-ylmethyl)-1-(1-ethylpyrrolidin-3-yl)methanamine.
What is the SMILES notation for N-(1,3-benzodioxol-4-ylmethyl)-1-(1-ethylpyrrolidin-3-yl)methanamine?
The canonical SMILES for N-(1,3-benzodioxol-4-ylmethyl)-1-(1-ethylpyrrolidin-3-yl)methanamine is CCN1CCC(CNCc2cccc3c2OCO3)C1.
What is the InChIKey of N-(1,3-benzodioxol-4-ylmethyl)-1-(1-ethylpyrrolidin-3-yl)methanamine?
The InChIKey is LNHDUXCFJMRMFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-2-17-7-6-12(10-17)8-16-9-13-4-3-5-14-15(13)19-11-18-14/h3-5,12,16H,2,6-11H2,1H3.
What are the key properties of N-(1,3-benzodioxol-4-ylmethyl)-1-(1-ethylpyrrolidin-3-yl)methanamine?
N-(1,3-benzodioxol-4-ylmethyl)-1-(1-ethylpyrrolidin-3-yl)methanamine has a molecular weight of 262.35 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-4-ylmethyl)-1-(1-ethylpyrrolidin-3-yl)methanamine is sourced from PubChem (CID 60855681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).