N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yloxy)propan-1-amine;hydrochloride

C20H24ClNO5 — CID 139774391

About N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yloxy)propan-1-amine;hydrochloride

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yloxy)propan-1-amine;hydrochloride (PubChem CID 139774391) has the molecular formula C20H24ClNO5 and a molecular weight of 393.87 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yloxy)propan-1-amine;hydrochloride.

Molecular Properties

• Compound Name: N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yloxy)propan-1-amine;hydrochloride
• PubChem CID: 139774391
• Molecular Formula: C20H24ClNO5
• Molecular Weight: 393.87 g/mol
• Exact Mass: 393.13
• IUPAC Name: N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yloxy)propan-1-amine;hydrochloride
• SMILES: Cl.c1ccc2c(c1)OCC(CNCCCOc1ccc3c(c1)OCCO3)O2
• InChI: InChI=1S/C20H23NO5.ClH/c1-2-5-19-17(4-1)25-14-16(26-19)13-21-8-3-9-22-15-6-7-18-20(12-15)24-11-10-23-18;/h1-2,4-7,12,16,21H,3,8-11,13-14H2;1H
• InChIKey: ZJABZUOJXSZQQJ-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 58.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.87
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	1
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-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yloxy)propan-1-amine;hydrochloride?

The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yloxy)propan-1-amine;hydrochloride (CID 139774391) is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yloxy)propan-1-amine;hydrochloride.

What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yloxy)propan-1-amine;hydrochloride?

The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yloxy)propan-1-amine;hydrochloride is Cl.c1ccc2c(c1)OCC(CNCCCOc1ccc3c(c1)OCCO3)O2.

What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yloxy)propan-1-amine;hydrochloride?

The InChIKey is ZJABZUOJXSZQQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO5.ClH/c1-2-5-19-17(4-1)25-14-16(26-19)13-21-8-3-9-22-15-6-7-18-20(12-15)24-11-10-23-18;/h1-2,4-7,12,16,21H,3,8-11,13-14H2;1H.

What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yloxy)propan-1-amine;hydrochloride?

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yloxy)propan-1-amine;hydrochloride has a molecular weight of 393.87 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yloxy)propan-1-amine;hydrochloride is sourced from PubChem (CID 139774391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).