N-benzyl-1-[8-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]methanamine

C24H30N2O2 — CID 139802896

About N-benzyl-1-[8-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]methanamine

N-benzyl-1-[8-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]methanamine (PubChem CID 139802896) has the molecular formula C24H30N2O2 and a molecular weight of 378.52 g/mol. Its IUPAC name is N-benzyl-1-[8-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]methanamine.

Molecular Properties

• Compound Name: N-benzyl-1-[8-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]methanamine
• PubChem CID: 139802896
• Molecular Formula: C24H30N2O2
• Molecular Weight: 378.52 g/mol
• Exact Mass: 378.23
• IUPAC Name: N-benzyl-1-[8-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]methanamine
• SMILES: c1ccc(CNCC2CC3CCC(C2)N3CC2COc3ccccc3O2)cc1
• InChI: InChI=1S/C24H30N2O2/c1-2-6-18(7-3-1)14-25-15-19-12-20-10-11-21(13-19)26(20)16-22-17-27-23-8-4-5-9-24(23)28-22/h1-9,19-22,25H,10-17H2
• InChIKey: ZKILIKOTPUMWQV-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 33.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	378.52
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[8-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]methanamine?

The IUPAC name of N-benzyl-1-[8-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]methanamine (CID 139802896) is N-benzyl-1-[8-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]methanamine.

What is the SMILES notation for N-benzyl-1-[8-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]methanamine?

The canonical SMILES for N-benzyl-1-[8-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]methanamine is c1ccc(CNCC2CC3CCC(C2)N3CC2COc3ccccc3O2)cc1.

What is the InChIKey of N-benzyl-1-[8-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]methanamine?

The InChIKey is ZKILIKOTPUMWQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O2/c1-2-6-18(7-3-1)14-25-15-19-12-20-10-11-21(13-19)26(20)16-22-17-27-23-8-4-5-9-24(23)28-22/h1-9,19-22,25H,10-17H2.

What are the key properties of N-benzyl-1-[8-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]methanamine?

N-benzyl-1-[8-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]methanamine has a molecular weight of 378.52 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-1-[8-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]methanamine is sourced from PubChem (CID 139802896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).