N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-N-methylpropan-1-amine

C21H25NO5 — CID 59144891

About N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-N-methylpropan-1-amine

N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-N-methylpropan-1-amine (PubChem CID 59144891) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-N-methylpropan-1-amine.

Molecular Properties

• Compound Name: N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-N-methylpropan-1-amine
• PubChem CID: 59144891
• Molecular Formula: C21H25NO5
• Molecular Weight: 371.43 g/mol
• Exact Mass: 371.17
• IUPAC Name: N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-N-methylpropan-1-amine
• SMILES: CN(CCCOc1ccc2c(c1)OCCO2)C[C@H]1COc2ccccc2O1
• InChI: InChI=1S/C21H25NO5/c1-22(14-17-15-26-18-5-2-3-6-20(18)27-17)9-4-10-23-16-7-8-19-21(13-16)25-12-11-24-19/h2-3,5-8,13,17H,4,9-12,14-15H2,1H3/t17-/m0/s1
• InChIKey: BWMXMWFXOIJQHS-KRWDZBQOSA-N
• XLogP: 3.00
• TPSA: 49.39 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	371.43
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-N-methylpropan-1-amine?

The IUPAC name of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-N-methylpropan-1-amine (CID 59144891) is N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-N-methylpropan-1-amine.

What is the SMILES notation for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-N-methylpropan-1-amine?

The canonical SMILES for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-N-methylpropan-1-amine is CN(CCCOc1ccc2c(c1)OCCO2)C[C@H]1COc2ccccc2O1.

What is the InChIKey of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-N-methylpropan-1-amine?

The InChIKey is BWMXMWFXOIJQHS-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H25NO5/c1-22(14-17-15-26-18-5-2-3-6-20(18)27-17)9-4-10-23-16-7-8-19-21(13-16)25-12-11-24-19/h2-3,5-8,13,17H,4,9-12,14-15H2,1H3/t17-/m0/s1.

What are the key properties of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-N-methylpropan-1-amine?

N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-N-methylpropan-1-amine has a molecular weight of 371.43 g/mol, XLogP of 3.00, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-N-methylpropan-1-amine is sourced from PubChem (CID 59144891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).