2-(4H-1,3-benzodioxin-4-yl)-5-methylpyrrolidine

C13H17NO2 — CID 155345793

IUPAC2-(4H-1,3-benzodioxin-4-yl)-5-methylpyrrolidine
SMILESCC1CCC(C2OCOc3ccccc32)N1
InChIInChI=1S/C13H17NO2/c1-9-6-7-11(14-9)13-10-4-2-3-5-12(10)15-8-16-13/h2-5,9,11,13-14H,6-8H2,1H3
InChIKeyWBLUWYHCVJHTLR-UHFFFAOYSA-N
MW219.28 g/mol
LogP2.23
Rot. Bonds1

About 2-(4H-1,3-benzodioxin-4-yl)-5-methylpyrrolidine

2-(4H-1,3-benzodioxin-4-yl)-5-methylpyrrolidine (PubChem CID 155345793) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 2-(4H-1,3-benzodioxin-4-yl)-5-methylpyrrolidine.

Molecular Properties

Compound Name2-(4H-1,3-benzodioxin-4-yl)-5-methylpyrrolidine
PubChem CID155345793
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name2-(4H-1,3-benzodioxin-4-yl)-5-methylpyrrolidine
SMILESCC1CCC(C2OCOc3ccccc32)N1
InChIInChI=1S/C13H17NO2/c1-9-6-7-11(14-9)13-10-4-2-3-5-12(10)15-8-16-13/h2-5,9,11,13-14H,6-8H2,1H3
InChIKeyWBLUWYHCVJHTLR-UHFFFAOYSA-N
XLogP2.23
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(4H-1,3-benzodioxin-4-yl)-5-methylpyrrolidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1a,2,3,8b-tetrahydrooxireno[2,3-d][1]benzoxepine
CID 13149080
3,3-diethyl-4,4a,5,10b-tetrahydro-2H-chromeno[4,3-b][1,4]oxazine
CID 62519492
bis((4aS)-2,3,4,4a,5,10b-hexahydrochromeno[4,3-b][1,4]oxazine);(4aR)-2,3,4,4a,5,10b-hexahydrochromeno[4,3-b][1,4]oxazine;(4aR)-2,3,4,4a,5,10b-hexahydropyrano[3,2-c]chromene
CID 164976071
4-azido-4H-1,3-benzodioxine
CID 141368390
3a,4,5,10b-tetrahydro-3H-[1]benzoxepino[4,5-d][1,3]oxazol-2-one
CID 70394255
3,3-difluoro-4-methyl-2,4-dihydrochromene
CID 156843702
spiro[4,4a,5,10b-tetrahydro-2H-chromeno[4,3-b][1,4]oxazine-3,1'-cyclopentane]
CID 62517000
4-methyl-3-propan-2-yl-2,4-dihydro-1,3-benzoxazine
CID 12808442
(4S)-3-methyl-3,4-dihydro-2H-chromen-4-amine
CID 68776309
3,4-dimethyl-3,4-dihydro-2H-chromene;methanol
CID 90924294
(4S)-4-iodo-3,4-dihydro-2H-chromene
CID 146562180
N-(3,4-dihydro-2H-chromen-4-yl)-5-methyl-4,5-dihydro-1,3-thiazol-2-amine
CID 62366966

Frequently Asked Questions

What is the IUPAC name of 2-(4H-1,3-benzodioxin-4-yl)-5-methylpyrrolidine?
The IUPAC name of 2-(4H-1,3-benzodioxin-4-yl)-5-methylpyrrolidine (CID 155345793) is 2-(4H-1,3-benzodioxin-4-yl)-5-methylpyrrolidine.
What is the SMILES notation for 2-(4H-1,3-benzodioxin-4-yl)-5-methylpyrrolidine?
The canonical SMILES for 2-(4H-1,3-benzodioxin-4-yl)-5-methylpyrrolidine is CC1CCC(C2OCOc3ccccc32)N1.
What is the InChIKey of 2-(4H-1,3-benzodioxin-4-yl)-5-methylpyrrolidine?
The InChIKey is WBLUWYHCVJHTLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-9-6-7-11(14-9)13-10-4-2-3-5-12(10)15-8-16-13/h2-5,9,11,13-14H,6-8H2,1H3.
What are the key properties of 2-(4H-1,3-benzodioxin-4-yl)-5-methylpyrrolidine?
2-(4H-1,3-benzodioxin-4-yl)-5-methylpyrrolidine has a molecular weight of 219.28 g/mol, XLogP of 2.23, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4H-1,3-benzodioxin-4-yl)-5-methylpyrrolidine is sourced from PubChem (CID 155345793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).