1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-methyl-3-(methylamino)propan-1-one;hydrochloride

C17H25ClN2O3 — CID 119687443

IUPAC1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-methyl-3-(methylamino)propan-1-one;hydrochloride
SMILESCNCC(C)C(=O)N1CCCC1c1ccc2c(c1)OCCO2.Cl
InChIInChI=1S/C17H24N2O3.ClH/c1-12(11-18-2)17(20)19-7-3-4-14(19)13-5-6-15-16(10-13)22-9-8-21-15;/h5-6,10,12,14,18H,3-4,7-9,11H2,1-2H3;1H
InChIKeyMZMFDZSLCWGTPJ-UHFFFAOYSA-N
MW340.85 g/mol
LogP2.40
Rot. Bonds4

About 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-methyl-3-(methylamino)propan-1-one;hydrochloride

1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-methyl-3-(methylamino)propan-1-one;hydrochloride (PubChem CID 119687443) has the molecular formula C17H25ClN2O3 and a molecular weight of 340.85 g/mol. Its IUPAC name is 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-methyl-3-(methylamino)propan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-methyl-3-(methylamino)propan-1-one;hydrochloride
PubChem CID119687443
Molecular FormulaC17H25ClN2O3
Molecular Weight340.85 g/mol
Exact Mass340.16
IUPAC Name1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-methyl-3-(methylamino)propan-1-one;hydrochloride
SMILESCNCC(C)C(=O)N1CCCC1c1ccc2c(c1)OCCO2.Cl
InChIInChI=1S/C17H24N2O3.ClH/c1-12(11-18-2)17(20)19-7-3-4-14(19)13-5-6-15-16(10-13)22-9-8-21-15;/h5-6,10,12,14,18H,3-4,7-9,11H2,1-2H3;1H
InChIKeyMZMFDZSLCWGTPJ-UHFFFAOYSA-N
XLogP2.40
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.85
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119270155
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone
CID 43033918
(2R)-1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-imidazol-1-ylpropan-1-one
CID 94035597
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(4-methylphenyl)sulfanylpropan-1-one
CID 24576156
2-chloro-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone
CID 4961580
3-[[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
CID 119911598
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-methyl-N-propan-2-ylacetamide
CID 86908492
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-propan-2-yloxypropyl)pyrrolidine-1-carboxamide
CID 86914027
[(1R,6R)-7-bicyclo[4.1.0]heptanyl]-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methanone
CID 100838850
2-[[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]amino]-N-methylacetamide
CID 8772574
2-(4-chlorophenyl)sulfanyl-1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]propan-1-one
CID 24670726
3-[[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-ethylamino]-2-methylpropanenitrile
CID 60585344

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-methyl-3-(methylamino)propan-1-one;hydrochloride?
The IUPAC name of 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-methyl-3-(methylamino)propan-1-one;hydrochloride (CID 119687443) is 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-methyl-3-(methylamino)propan-1-one;hydrochloride.
What is the SMILES notation for 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-methyl-3-(methylamino)propan-1-one;hydrochloride?
The canonical SMILES for 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-methyl-3-(methylamino)propan-1-one;hydrochloride is CNCC(C)C(=O)N1CCCC1c1ccc2c(c1)OCCO2.Cl.
What is the InChIKey of 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-methyl-3-(methylamino)propan-1-one;hydrochloride?
The InChIKey is MZMFDZSLCWGTPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3.ClH/c1-12(11-18-2)17(20)19-7-3-4-14(19)13-5-6-15-16(10-13)22-9-8-21-15;/h5-6,10,12,14,18H,3-4,7-9,11H2,1-2H3;1H.
What are the key properties of 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-methyl-3-(methylamino)propan-1-one;hydrochloride?
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-methyl-3-(methylamino)propan-1-one;hydrochloride has a molecular weight of 340.85 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-methyl-3-(methylamino)propan-1-one;hydrochloride is sourced from PubChem (CID 119687443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).