[5-(5-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)-1-methylpyrrolidin-3-yl]methanamine

C14H19ClN2O2 — CID 117454617

IUPAC[5-(5-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)-1-methylpyrrolidin-3-yl]methanamine
SMILESCN1CC(CN)CC1c1ccc(Cl)c2c1OCCO2
InChIInChI=1S/C14H19ClN2O2/c1-17-8-9(7-16)6-12(17)10-2-3-11(15)14-13(10)18-4-5-19-14/h2-3,9,12H,4-8,16H2,1H3
InChIKeyJVPRXZOOHPEYHU-UHFFFAOYSA-N
MW282.77 g/mol
LogP2.06
Rot. Bonds2

About [5-(5-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)-1-methylpyrrolidin-3-yl]methanamine

[5-(5-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)-1-methylpyrrolidin-3-yl]methanamine (PubChem CID 117454617) has the molecular formula C14H19ClN2O2 and a molecular weight of 282.77 g/mol. Its IUPAC name is [5-(5-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)-1-methylpyrrolidin-3-yl]methanamine.

Molecular Properties

Compound Name[5-(5-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)-1-methylpyrrolidin-3-yl]methanamine
PubChem CID117454617
Molecular FormulaC14H19ClN2O2
Molecular Weight282.77 g/mol
Exact Mass282.11
IUPAC Name[5-(5-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)-1-methylpyrrolidin-3-yl]methanamine
SMILESCN1CC(CN)CC1c1ccc(Cl)c2c1OCCO2
InChIInChI=1S/C14H19ClN2O2/c1-17-8-9(7-16)6-12(17)10-2-3-11(15)14-13(10)18-4-5-19-14/h2-3,9,12H,4-8,16H2,1H3
InChIKeyJVPRXZOOHPEYHU-UHFFFAOYSA-N
XLogP2.06
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.77
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-(5-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)-1-methylpyrrolidin-3-yl]methanamine?
The IUPAC name of [5-(5-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)-1-methylpyrrolidin-3-yl]methanamine (CID 117454617) is [5-(5-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)-1-methylpyrrolidin-3-yl]methanamine.
What is the SMILES notation for [5-(5-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)-1-methylpyrrolidin-3-yl]methanamine?
The canonical SMILES for [5-(5-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)-1-methylpyrrolidin-3-yl]methanamine is CN1CC(CN)CC1c1ccc(Cl)c2c1OCCO2.
What is the InChIKey of [5-(5-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)-1-methylpyrrolidin-3-yl]methanamine?
The InChIKey is JVPRXZOOHPEYHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O2/c1-17-8-9(7-16)6-12(17)10-2-3-11(15)14-13(10)18-4-5-19-14/h2-3,9,12H,4-8,16H2,1H3.
What are the key properties of [5-(5-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)-1-methylpyrrolidin-3-yl]methanamine?
[5-(5-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)-1-methylpyrrolidin-3-yl]methanamine has a molecular weight of 282.77 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(5-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)-1-methylpyrrolidin-3-yl]methanamine is sourced from PubChem (CID 117454617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).