2-(benzylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-1-ol;ethane;methanol

C25H38N2O4 — CID 145298385

About 2-(benzylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-1-ol;ethane;methanol

2-(benzylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-1-ol;ethane;methanol (PubChem CID 145298385) has the molecular formula C25H38N2O4 and a molecular weight of 430.59 g/mol. Its IUPAC name is 2-(benzylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-1-ol;ethane;methanol.

Molecular Properties

• Compound Name: 2-(benzylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-1-ol;ethane;methanol
• PubChem CID: 145298385
• Molecular Formula: C25H38N2O4
• Molecular Weight: 430.59 g/mol
• Exact Mass: 430.28
• IUPAC Name: 2-(benzylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-1-ol;ethane;methanol
• SMILES: CC.CO.OC(c1ccc2c(c1)OCCO2)C(CN1CCCC1)NCc1ccccc1
• InChI: InChI=1S/C22H28N2O3.C2H6.CH4O/c25-22(18-8-9-20-21(14-18)27-13-12-26-20)19(16-24-10-4-5-11-24)23-15-17-6-2-1-3-7-17;2*1-2/h1-3,6-9,14,19,22-23,25H,4-5,10-13,15-16H2;1-2H3;2H,1H3
• InChIKey: JZFQQAHXKXPNGX-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 74.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.59
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(benzylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-1-ol;ethane;methanol?

The IUPAC name of 2-(benzylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-1-ol;ethane;methanol (CID 145298385) is 2-(benzylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-1-ol;ethane;methanol.

What is the SMILES notation for 2-(benzylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-1-ol;ethane;methanol?

The canonical SMILES for 2-(benzylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-1-ol;ethane;methanol is CC.CO.OC(c1ccc2c(c1)OCCO2)C(CN1CCCC1)NCc1ccccc1.

What is the InChIKey of 2-(benzylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-1-ol;ethane;methanol?

The InChIKey is JZFQQAHXKXPNGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3.C2H6.CH4O/c25-22(18-8-9-20-21(14-18)27-13-12-26-20)19(16-24-10-4-5-11-24)23-15-17-6-2-1-3-7-17;2*1-2/h1-3,6-9,14,19,22-23,25H,4-5,10-13,15-16H2;1-2H3;2H,1H3.

What are the key properties of 2-(benzylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-1-ol;ethane;methanol?

2-(benzylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-1-ol;ethane;methanol has a molecular weight of 430.59 g/mol, XLogP of 3.38, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(benzylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-1-ol;ethane;methanol is sourced from PubChem (CID 145298385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).