2,3-dihydro-1,4-benzodioxin-3-yl-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride

C15H21ClN2O3 — CID 119541069

IUPAC2,3-dihydro-1,4-benzodioxin-3-yl-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
SMILESCNCC1CCN(C(=O)C2COc3ccccc3O2)C1.Cl
InChIInChI=1S/C15H20N2O3.ClH/c1-16-8-11-6-7-17(9-11)15(18)14-10-19-12-4-2-3-5-13(12)20-14;/h2-5,11,14,16H,6-10H2,1H3;1H
InChIKeyKNADKVLSQUHBHO-UHFFFAOYSA-N
MW312.80 g/mol
LogP1.32
Rot. Bonds3

About 2,3-dihydro-1,4-benzodioxin-3-yl-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride

2,3-dihydro-1,4-benzodioxin-3-yl-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride (PubChem CID 119541069) has the molecular formula C15H21ClN2O3 and a molecular weight of 312.80 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-3-yl-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzodioxin-3-yl-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
PubChem CID119541069
Molecular FormulaC15H21ClN2O3
Molecular Weight312.80 g/mol
Exact Mass312.12
IUPAC Name2,3-dihydro-1,4-benzodioxin-3-yl-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
SMILESCNCC1CCN(C(=O)C2COc3ccccc3O2)C1.Cl
InChIInChI=1S/C15H20N2O3.ClH/c1-16-8-11-6-7-17(9-11)15(18)14-10-19-12-4-2-3-5-13(12)20-14;/h2-5,11,14,16H,6-10H2,1H3;1H
InChIKeyKNADKVLSQUHBHO-UHFFFAOYSA-N
XLogP1.32
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(methylamino)piperidin-1-yl]methanone
CID 93326736
[(3R)-3-aminopiperidin-1-yl]-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
CID 86318992
2,3-dihydro-1-benzofuran-2-yl-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119545517
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[3-(hydroxymethyl)azetidin-1-yl]methanone
CID 97121021
2,3-dihydro-1,4-benzodioxin-3-yl-[3-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 62371476
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(ethylamino)piperidin-1-yl]methanone
CID 60818054
[(4R)-3,4-dihydro-2H-chromen-4-yl]-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 124556473
1-(3-benzylpyrrolidin-1-yl)-2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]ethane-1,2-dione
CID 154849568
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(3R)-3-hydroxypiperidin-1-yl]methanone
CID 93032725
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778829
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778831
1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrrolidin-3-yl]-N-methylmethanamine
CID 55170009

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxin-3-yl-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride?
The IUPAC name of 2,3-dihydro-1,4-benzodioxin-3-yl-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride (CID 119541069) is 2,3-dihydro-1,4-benzodioxin-3-yl-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride.
What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-3-yl-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride?
The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-3-yl-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride is CNCC1CCN(C(=O)C2COc3ccccc3O2)C1.Cl.
What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-3-yl-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride?
The InChIKey is KNADKVLSQUHBHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3.ClH/c1-16-8-11-6-7-17(9-11)15(18)14-10-19-12-4-2-3-5-13(12)20-14;/h2-5,11,14,16H,6-10H2,1H3;1H.
What are the key properties of 2,3-dihydro-1,4-benzodioxin-3-yl-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride?
2,3-dihydro-1,4-benzodioxin-3-yl-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride has a molecular weight of 312.80 g/mol, XLogP of 1.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzodioxin-3-yl-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 119541069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).