methyl 3-[[6-(propylaminomethyl)-1,3-benzodioxol-5-yl]oxy]propanoate

C15H21NO5 — CID 63949508

IUPACmethyl 3-[[6-(propylaminomethyl)-1,3-benzodioxol-5-yl]oxy]propanoate
SMILESCCCNCc1cc2c(cc1OCCC(=O)OC)OCO2
InChIInChI=1S/C15H21NO5/c1-3-5-16-9-11-7-13-14(21-10-20-13)8-12(11)19-6-4-15(17)18-2/h7-8,16H,3-6,9-10H2,1-2H3
InChIKeyPREBUSBOZLZZEO-UHFFFAOYSA-N
MW295.34 g/mol
LogP1.86
Rot. Bonds8

About methyl 3-[[6-(propylaminomethyl)-1,3-benzodioxol-5-yl]oxy]propanoate

methyl 3-[[6-(propylaminomethyl)-1,3-benzodioxol-5-yl]oxy]propanoate (PubChem CID 63949508) has the molecular formula C15H21NO5 and a molecular weight of 295.34 g/mol. Its IUPAC name is methyl 3-[[6-(propylaminomethyl)-1,3-benzodioxol-5-yl]oxy]propanoate.

Molecular Properties

Compound Namemethyl 3-[[6-(propylaminomethyl)-1,3-benzodioxol-5-yl]oxy]propanoate
PubChem CID63949508
Molecular FormulaC15H21NO5
Molecular Weight295.34 g/mol
Exact Mass295.14
IUPAC Namemethyl 3-[[6-(propylaminomethyl)-1,3-benzodioxol-5-yl]oxy]propanoate
SMILESCCCNCc1cc2c(cc1OCCC(=O)OC)OCO2
InChIInChI=1S/C15H21NO5/c1-3-5-16-9-11-7-13-14(21-10-20-13)8-12(11)19-6-4-15(17)18-2/h7-8,16H,3-6,9-10H2,1-2H3
InChIKeyPREBUSBOZLZZEO-UHFFFAOYSA-N
XLogP1.86
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 51.86
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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Related Compounds

N-[(6-butoxy-1,3-benzodioxol-5-yl)methyl]propan-1-amine
CID 55011771
N-ethyl-3-[[6-(ethylaminomethyl)-1,3-benzodioxol-5-yl]oxy]propanamide
CID 62326560
6-(3-methoxy-3-oxopropoxy)-1,3-benzodioxole-5-carboxylic acid
CID 63947884
methyl 4-[5-methoxy-2-(propylaminomethyl)phenoxy]butanoate
CID 61269092
methyl 3-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]propanoate
CID 43393596
N-[[6-(2-methylsulfanylethoxy)-1,3-benzodioxol-5-yl]methyl]ethanamine
CID 113473346
methyl 4-[(6-formyl-1,3-benzodioxol-5-yl)oxy]butanoate
CID 55011774
3-[6-(3-methoxy-3-oxopropoxy)-1,3-benzodioxol-5-yl]prop-2-enoic acid
CID 77013961
3-[[6-(aminomethyl)-1,3-benzodioxol-5-yl]oxy]-N-methylpropanamide
CID 62326377
methyl 3-[2-chloro-4-(propylaminomethyl)phenoxy]propanoate
CID 63949910
methyl 3-[3-(propylaminomethyl)phenoxy]propanoate
CID 63949501
2-methoxy-N-[(6-pent-3-ynoxy-1,3-benzodioxol-5-yl)methyl]ethanamine
CID 104805099

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[6-(propylaminomethyl)-1,3-benzodioxol-5-yl]oxy]propanoate?
The IUPAC name of methyl 3-[[6-(propylaminomethyl)-1,3-benzodioxol-5-yl]oxy]propanoate (CID 63949508) is methyl 3-[[6-(propylaminomethyl)-1,3-benzodioxol-5-yl]oxy]propanoate.
What is the SMILES notation for methyl 3-[[6-(propylaminomethyl)-1,3-benzodioxol-5-yl]oxy]propanoate?
The canonical SMILES for methyl 3-[[6-(propylaminomethyl)-1,3-benzodioxol-5-yl]oxy]propanoate is CCCNCc1cc2c(cc1OCCC(=O)OC)OCO2.
What is the InChIKey of methyl 3-[[6-(propylaminomethyl)-1,3-benzodioxol-5-yl]oxy]propanoate?
The InChIKey is PREBUSBOZLZZEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO5/c1-3-5-16-9-11-7-13-14(21-10-20-13)8-12(11)19-6-4-15(17)18-2/h7-8,16H,3-6,9-10H2,1-2H3.
What are the key properties of methyl 3-[[6-(propylaminomethyl)-1,3-benzodioxol-5-yl]oxy]propanoate?
methyl 3-[[6-(propylaminomethyl)-1,3-benzodioxol-5-yl]oxy]propanoate has a molecular weight of 295.34 g/mol, XLogP of 1.86, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[6-(propylaminomethyl)-1,3-benzodioxol-5-yl]oxy]propanoate is sourced from PubChem (CID 63949508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).