[1-[[6-(2-methoxyethoxy)-1,3-benzodioxol-5-yl]methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride

C₁₇H₂₇ClN₂O₄ — CID 120781000

About [1-[[6-(2-methoxyethoxy)-1,3-benzodioxol-5-yl]methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride

[1-[[6-(2-methoxyethoxy)-1,3-benzodioxol-5-yl]methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride (PubChem CID 120781000) has the molecular formula C₁₇H₂₇ClN₂O₄ and a molecular weight of 358.87 g/mol. Its IUPAC name is [1-[[6-(2-methoxyethoxy)-1,3-benzodioxol-5-yl]methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride.

Molecular Properties

• Compound Name: [1-[[6-(2-methoxyethoxy)-1,3-benzodioxol-5-yl]methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
• PubChem CID: 120781000
• Molecular Formula: C₁₇H₂₇ClN₂O₄
• Molecular Weight: 358.87 g/mol
• Exact Mass: 358.17
• IUPAC Name: [1-[[6-(2-methoxyethoxy)-1,3-benzodioxol-5-yl]methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
• SMILES: COCCOc1cc2c(cc1CN1CCC(C)(CN)C1)OCO2.Cl
• InChI: InChI=1S/C17H26N2O4.ClH/c1-17(10-18)3-4-19(11-17)9-13-7-15-16(23-12-22-15)8-14(13)21-6-5-20-2;/h7-8H,3-6,9-12,18H2,1-2H3;1H
• InChIKey: XKHXTCWLEDZYEL-UHFFFAOYSA-N
• XLogP: 2.03
• TPSA: 66.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	358.87
LogP ≤ 5	2.03
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 [1-[[6-(2-methoxyethoxy)-1,3-benzodioxol-5-yl]methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride?

The IUPAC name of [1-[[6-(2-methoxyethoxy)-1,3-benzodioxol-5-yl]methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride (CID 120781000) is [1-[[6-(2-methoxyethoxy)-1,3-benzodioxol-5-yl]methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride.

What is the SMILES notation for [1-[[6-(2-methoxyethoxy)-1,3-benzodioxol-5-yl]methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride?

The canonical SMILES for [1-[[6-(2-methoxyethoxy)-1,3-benzodioxol-5-yl]methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride is COCCOc1cc2c(cc1CN1CCC(C)(CN)C1)OCO2.Cl.

What is the InChIKey of [1-[[6-(2-methoxyethoxy)-1,3-benzodioxol-5-yl]methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride?

The InChIKey is XKHXTCWLEDZYEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O4.ClH/c1-17(10-18)3-4-19(11-17)9-13-7-15-16(23-12-22-15)8-14(13)21-6-5-20-2;/h7-8H,3-6,9-12,18H2,1-2H3;1H.

What are the key properties of [1-[[6-(2-methoxyethoxy)-1,3-benzodioxol-5-yl]methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride?

[1-[[6-(2-methoxyethoxy)-1,3-benzodioxol-5-yl]methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride has a molecular weight of 358.87 g/mol, XLogP of 2.03, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[6-(2-methoxyethoxy)-1,3-benzodioxol-5-yl]methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride is sourced from PubChem (CID 120781000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 120781000 — identifiers, structure, computed properties (public domain)

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