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

C17H27ClN2O4 — CID 120781000

IUPAC[1-[[6-(2-methoxyethoxy)-1,3-benzodioxol-5-yl]methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
SMILESCOCCOc1cc2c(cc1CN1CCC(C)(CN)C1)OCO2.Cl
InChIInChI=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
InChIKeyXKHXTCWLEDZYEL-UHFFFAOYSA-N
MW358.87 g/mol
LogP2.03
Rot. Bonds7

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 CID120781000
Molecular FormulaC17H27ClN2O4
Molecular Weight358.87 g/mol
Exact Mass358.17
IUPAC Name[1-[[6-(2-methoxyethoxy)-1,3-benzodioxol-5-yl]methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
SMILESCOCCOc1cc2c(cc1CN1CCC(C)(CN)C1)OCO2.Cl
InChIInChI=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
InChIKeyXKHXTCWLEDZYEL-UHFFFAOYSA-N
XLogP2.03
TPSA66.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.87
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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).