4-[[[6-(2-methoxyethoxy)-1,3-benzodioxol-5-yl]methylamino]methyl]pyrrolidin-3-ol

C16H24N2O5 — CID 120962037

IUPAC4-[[[6-(2-methoxyethoxy)-1,3-benzodioxol-5-yl]methylamino]methyl]pyrrolidin-3-ol
SMILESCOCCOc1cc2c(cc1CNCC1CNCC1O)OCO2
InChIInChI=1S/C16H24N2O5/c1-20-2-3-21-14-5-16-15(22-10-23-16)4-11(14)6-17-7-12-8-18-9-13(12)19/h4-5,12-13,17-19H,2-3,6-10H2,1H3
InChIKeyRFQULHXUWLORKB-UHFFFAOYSA-N
MW324.38 g/mol
LogP0.11
Rot. Bonds8

About 4-[[[6-(2-methoxyethoxy)-1,3-benzodioxol-5-yl]methylamino]methyl]pyrrolidin-3-ol

4-[[[6-(2-methoxyethoxy)-1,3-benzodioxol-5-yl]methylamino]methyl]pyrrolidin-3-ol (PubChem CID 120962037) has the molecular formula C16H24N2O5 and a molecular weight of 324.38 g/mol. Its IUPAC name is 4-[[[6-(2-methoxyethoxy)-1,3-benzodioxol-5-yl]methylamino]methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name4-[[[6-(2-methoxyethoxy)-1,3-benzodioxol-5-yl]methylamino]methyl]pyrrolidin-3-ol
PubChem CID120962037
Molecular FormulaC16H24N2O5
Molecular Weight324.38 g/mol
Exact Mass324.17
IUPAC Name4-[[[6-(2-methoxyethoxy)-1,3-benzodioxol-5-yl]methylamino]methyl]pyrrolidin-3-ol
SMILESCOCCOc1cc2c(cc1CNCC1CNCC1O)OCO2
InChIInChI=1S/C16H24N2O5/c1-20-2-3-21-14-5-16-15(22-10-23-16)4-11(14)6-17-7-12-8-18-9-13(12)19/h4-5,12-13,17-19H,2-3,6-10H2,1H3
InChIKeyRFQULHXUWLORKB-UHFFFAOYSA-N
XLogP0.11
TPSA81.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 50.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-3-[[6-(ethylaminomethyl)-1,3-benzodioxol-5-yl]oxy]propanamide
CID 62326560
1-[6-(3-methoxypropoxy)-1,3-benzodioxol-5-yl]-N-methylmethanamine
CID 55011917
4-[[(3,5-dichloro-2-methoxyphenyl)methylamino]methyl]pyrrolidin-3-ol
CID 120962721
N-[[6-(2-methylsulfanylethoxy)-1,3-benzodioxol-5-yl]methyl]ethanamine
CID 113473346
2-methoxy-N-[(6-pent-3-ynoxy-1,3-benzodioxol-5-yl)methyl]ethanamine
CID 104805099
methyl 3-[[6-(propylaminomethyl)-1,3-benzodioxol-5-yl]oxy]propanoate
CID 63949508
4-[[(2-bromo-5-hydroxy-4-methoxyphenyl)methylamino]methyl]pyrrolidin-3-ol
CID 120962889
2-methoxy-N-[(6-prop-2-ynoxy-1,3-benzodioxol-5-yl)methyl]ethanamine
CID 63059599
N-[(4-hydroxypyrrolidin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide;hydrochloride
CID 120944561
4-[[(3-methoxy-4-propoxyphenyl)methylamino]methyl]pyrrolidin-3-ol;hydrochloride
CID 120962016
N-[(6-butoxy-1,3-benzodioxol-5-yl)methyl]propan-1-amine
CID 55011771
N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-(2-methoxyethoxy)benzamide;hydrochloride
CID 120946250

Frequently Asked Questions

What is the IUPAC name of 4-[[[6-(2-methoxyethoxy)-1,3-benzodioxol-5-yl]methylamino]methyl]pyrrolidin-3-ol?
The IUPAC name of 4-[[[6-(2-methoxyethoxy)-1,3-benzodioxol-5-yl]methylamino]methyl]pyrrolidin-3-ol (CID 120962037) is 4-[[[6-(2-methoxyethoxy)-1,3-benzodioxol-5-yl]methylamino]methyl]pyrrolidin-3-ol.
What is the SMILES notation for 4-[[[6-(2-methoxyethoxy)-1,3-benzodioxol-5-yl]methylamino]methyl]pyrrolidin-3-ol?
The canonical SMILES for 4-[[[6-(2-methoxyethoxy)-1,3-benzodioxol-5-yl]methylamino]methyl]pyrrolidin-3-ol is COCCOc1cc2c(cc1CNCC1CNCC1O)OCO2.
What is the InChIKey of 4-[[[6-(2-methoxyethoxy)-1,3-benzodioxol-5-yl]methylamino]methyl]pyrrolidin-3-ol?
The InChIKey is RFQULHXUWLORKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O5/c1-20-2-3-21-14-5-16-15(22-10-23-16)4-11(14)6-17-7-12-8-18-9-13(12)19/h4-5,12-13,17-19H,2-3,6-10H2,1H3.
What are the key properties of 4-[[[6-(2-methoxyethoxy)-1,3-benzodioxol-5-yl]methylamino]methyl]pyrrolidin-3-ol?
4-[[[6-(2-methoxyethoxy)-1,3-benzodioxol-5-yl]methylamino]methyl]pyrrolidin-3-ol has a molecular weight of 324.38 g/mol, XLogP of 0.11, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[6-(2-methoxyethoxy)-1,3-benzodioxol-5-yl]methylamino]methyl]pyrrolidin-3-ol is sourced from PubChem (CID 120962037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).