1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]pyrrolidine;ethane;1-(methylamino)decan-1-ol

C28H52N2O3 — CID 143615624

About 1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]pyrrolidine;ethane;1-(methylamino)decan-1-ol

1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]pyrrolidine;ethane;1-(methylamino)decan-1-ol (PubChem CID 143615624) has the molecular formula C28H52N2O3 and a molecular weight of 464.74 g/mol. Its IUPAC name is 1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]pyrrolidine;ethane;1-(methylamino)decan-1-ol.

Molecular Properties

• Compound Name: 1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]pyrrolidine;ethane;1-(methylamino)decan-1-ol
• PubChem CID: 143615624
• Molecular Formula: C28H52N2O3
• Molecular Weight: 464.74 g/mol
• Exact Mass: 464.40
• IUPAC Name: 1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]pyrrolidine;ethane;1-(methylamino)decan-1-ol
• SMILES: CC.CCCCCCCCCC(O)NC.c1cc2c(cc1CCCN1CCCC1)OCCO2
• InChI: InChI=1S/C15H21NO2.C11H25NO.C2H6/c1-2-8-16(7-1)9-3-4-13-5-6-14-15(12-13)18-11-10-17-14;1-3-4-5-6-7-8-9-10-11(13)12-2;1-2/h5-6,12H,1-4,7-11H2;11-13H,3-10H2,1-2H3;1-2H3
• InChIKey: UJCPSGZOUNYIGK-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 53.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.74
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]pyrrolidine;ethane;1-(methylamino)decan-1-ol?

The IUPAC name of 1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]pyrrolidine;ethane;1-(methylamino)decan-1-ol (CID 143615624) is 1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]pyrrolidine;ethane;1-(methylamino)decan-1-ol.

What is the SMILES notation for 1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]pyrrolidine;ethane;1-(methylamino)decan-1-ol?

The canonical SMILES for 1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]pyrrolidine;ethane;1-(methylamino)decan-1-ol is CC.CCCCCCCCCC(O)NC.c1cc2c(cc1CCCN1CCCC1)OCCO2.

What is the InChIKey of 1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]pyrrolidine;ethane;1-(methylamino)decan-1-ol?

The InChIKey is UJCPSGZOUNYIGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2.C11H25NO.C2H6/c1-2-8-16(7-1)9-3-4-13-5-6-14-15(12-13)18-11-10-17-14;1-3-4-5-6-7-8-9-10-11(13)12-2;1-2/h5-6,12H,1-4,7-11H2;11-13H,3-10H2,1-2H3;1-2H3.

What are the key properties of 1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]pyrrolidine;ethane;1-(methylamino)decan-1-ol?

1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]pyrrolidine;ethane;1-(methylamino)decan-1-ol has a molecular weight of 464.74 g/mol, XLogP of 6.18, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]pyrrolidine;ethane;1-(methylamino)decan-1-ol is sourced from PubChem (CID 143615624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).